SID4246900

ID: ALA3212727

Cas Number: 146322-08-9

PubChem CID: 15217361

Max Phase: Preclinical

Molecular Formula: C11H13NO3

Molecular Weight: 207.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C=N/O)Cc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+

Standard InChI Key:  ISLHQWBNLXYVQG-WUXMJOGZSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  1  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801    5.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 11  1  0
  2  6  1  0
  2 11  1  0
  3  4  1  0
  4 14  2  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7  8  1  0
  7 10  2  0
  7 12  1  0
  9 10  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212727

   alpha-Methyl-1,3-benzodioxole-5-propanal Oxime

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: 207.23

Molecular Weight (Monoisotopic): 207.0895

AlogP: 2.05

#Rotatable Bonds: 3

Polar Surface Area: 51.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: 2.22

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.47

Np Likeness Score: 0.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays