N-[2-(4-Hydroxyphenyl)-2-oxoethyl]acetamide

ID: ALA1811991

Chembl Id: CHEMBL1811991

PubChem CID: 20457953

Max Phase: Preclinical

Molecular Formula: C10H11NO3

Molecular Weight: 193.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C10H11NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,13H,6H2,1H3,(H,11,12)

Standard InChI Key:  HBFARTJEFUKQDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1811991

   N-[2-(4-hydroxyphenyl)-2-oxoethyl]acetamide

Molecule Features

Natural Product: Yes

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: 193.20

Molecular Weight (Monoisotopic): 193.0739

AlogP: 0.71

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: ┄

CX LogP: 0.12

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -0.12

References

1. Zander W, Mohr KI, Gerth K, Jansen R, Müller R..  (2011)  p-hydroxyacetophenone amides from Cystobacter ferrugineus, strain Cb G35.,  74  (6): [PMID:21591808] [10.1021/np1006789]

Source

Source(1):

• Scientific Literature