ID: ALA3213225

Max Phase: Preclinical

Molecular Formula: C11H16NNaO3

Molecular Weight: 211.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C.[Na+]

Standard InChI:  InChI=1S/C11H17NO3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15;/h15H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1/b12-7+;

Standard InChI Key:  URPLEHCYPUASQA-RRAJOLSVSA-M

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: 211.26

Molecular Weight (Monoisotopic): 211.1208

AlogP: 2.12

#Rotatable Bonds: 1

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.40

CX Basic pKa:

CX LogP: 2.05

CX LogD: -0.84

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: 1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays