SID103905513

ID: ALA1971785

PubChem CID: 13547088

Max Phase: Preclinical

Molecular Formula: C11H9NO3

Molecular Weight: 203.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(=O)oc(=O)c1-c1ccccc1

Standard InChI:  InChI=1S/C11H9NO3/c1-7-9(8-5-3-2-4-6-8)10(13)15-11(14)12-7/h2-6H,1H3,(H,12,14)

Standard InChI Key:  BIYJECFCAQGGQH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2  6  2  0
  3  9  2  0
  4  7  1  0
  4  9  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  7 12  1  0
  8 10  2  0
  8 11  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1971785

   4-methyl-5-phenyl-3H-[1,3]oxazine-2,6-dione

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: 203.20

Molecular Weight (Monoisotopic): 203.0582

AlogP: 1.30

#Rotatable Bonds: 1

Polar Surface Area: 63.07

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.70

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -0.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays