Molecule

ID:120

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
InChIKey
PZRHRDRVRGEVNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(c2ccncc2)c([nH]c1=O)C
Isomeric Smiles
O=c1[nH]c(c(c2ccncc2)cc1C#N)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.45
LogD (pH = 5.5)
0.18
Log P
0.12
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.20
Polar Surface Area
65.78
Polarizability
21.45
Molar Refractivity
61.14
LOG S
-2.58
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...