Molecule

ID:112012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16)
InChIKey
NLJUQIIPXVMEAA-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C/c1c[nH]c2c1cccc2)/C(=O)N
Isomeric Smiles
NC(=O)/C(=C\c1c[nH]c2c1cccc2)/C#N
Calculated Properties
JChem
Acid pKa
10.268805
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2397707
LogD (pH = 7.4)
1.2402875
Log P
1.2397642
Molar Refractivity
61.0222
Polarizability
23.785341
Polar Surface Area
82.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation