ID: ALA2235938

Max Phase: Preclinical

Molecular Formula: C11H10ClNO2

Molecular Weight: 223.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCn1c(=O)oc2ccc(Cl)cc21

Standard InChI:  InChI=1S/C11H10ClNO2/c1-2-3-6-13-9-7-8(12)4-5-10(9)15-11(13)14/h2,4-5,7H,1,3,6H2

Standard InChI Key:  DKJXRDBQYPHUIM-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: 223.66

Molecular Weight (Monoisotopic): 223.0400

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 35.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -1.14

References

1. Murty MSR, Ram KR, Rao RV, Yadav JS, Murty USN, Pranay Kumar K.  (2011)  CsFCelite catalyzed facile N-alkylation of 2(3H)-benzoxazolones and antimicrobial properties of 2-substituted benzoxazole and 3-substituted-2(3H)-benzoxazolone derivatives,  20  (5): [10.1007/s00044-010-9367-5]

Source

Source(1):

• Scientific Literature