(E)-2-Fluoro-6-((p-tolylimino)methyl)phenol

ID: ALA1240982

PubChem CID: 135908096

Max Phase: Preclinical

Molecular Formula: C14H12FNO

Molecular Weight: 229.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/N=C/c2cc(F)ccc2O)cc1

Standard InChI:  InChI=1S/C14H12FNO/c1-10-2-5-13(6-3-10)16-9-11-8-12(15)4-7-14(11)17/h2-9,17H,1H3/b16-9+

Standard InChI Key:  KIMMCGQHRVLIAC-CXUHLZMHSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1315  -14.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303  -15.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451  -16.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614  -15.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585  -14.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433  -14.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170  -14.5196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874  -14.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002  -14.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765  -16.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146  -14.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269  -14.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243  -13.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033  -13.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939  -13.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365  -13.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 10  1  0
  5  8  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1240982

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 229.25

Molecular Weight (Monoisotopic): 229.0903

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.58

CX Basic pKa: 1.99

CX LogP: 4.20

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.36

References

1. Shi L, Fang RQ, Zhu ZW, Yang Y, Cheng K, Zhong WQ, Zhu HL..  (2010)  Design and synthesis of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III (FabH) as potential antibacterial agents.,  45  (9): [PMID:20557983] [10.1016/j.ejmech.2010.05.033]

Source

Source(1):

• Scientific Literature