5-Fluoro-2-hydroxybenzaldehyde-D-glycine

ID: ALA2281566

Chembl Id: CHEMBL2281566

PubChem CID: 136224104

Max Phase: Preclinical

Molecular Formula: C9H8FNO3

Molecular Weight: 197.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C/N=C/c1cc(F)ccc1O

Standard InChI:  InChI=1S/C9H8FNO3/c10-7-1-2-8(12)6(3-7)4-11-5-9(13)14/h1-4,12H,5H2,(H,13,14)/b11-4+

Standard InChI Key:  COLNMVWFDXTOEB-NYYWCZLTSA-N

Alternative Forms

1. Parent:

   

   ALA2281566

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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: 197.16

Molecular Weight (Monoisotopic): 197.0488

AlogP: 1.03

#Rotatable Bonds: 3

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.33

CX Basic pKa: 2.13

CX LogP: 0.91

CX LogD: -2.23

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.67

References

1. Sar N, Piskin N, Ogutcu H, Kurnaz N.  (2013)  Spectroscopic characterization of novel d-amino acid-Schiff bases and their Cr(III) and Ni(II) complexes as antimicrobial agents,  22  (2): [10.1007/s00044-012-0039-5]

Source

Source(1):

• Scientific Literature