ID: ALA229937

Max Phase: Preclinical

Molecular Formula: C13H11NO2

Molecular Weight: 213.24

Molecule Type: Small molecule

Representations

Synonyms (1): N-(4-Hydroxyphenyl)Benzamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(Nc1ccc(O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C13H11NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-9,15H,(H,14,16)

Standard InChI Key:  CVPWYDXAVJCNAG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 213.24

Molecular Weight (Monoisotopic): 213.0790

AlogP: 2.64

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -0.86

References

1. Kumar A, Narasimhan B, Kumar D..  (2007)  Synthesis, antimicrobial, and QSAR studies of substituted benzamides.,  15  (12): [PMID:17428669] [10.1016/j.bmc.2007.03.074]

2. Hansen HC, Chiacchia FS, Patel R, Wong NC, Khlebnikov V, Jankowska R, Patel K, Reddy MM..  (2010)  Stilbene analogs as inducers of apolipoprotein-I transcription.,  45  (5): [PMID:20106565] [10.1016/j.ejmech.2009.12.076]

Source

Source(1):

• Scientific Literature