Molecule

ID:80954

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
InChIKey
PPQJCISYYXZCAE-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(n1)c1ncccc1cc2.O
Isomeric Smiles
n1cccc2c1c1c(cc2)cccn1.O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2141137
LogD (pH = 7.4)
2.287525
Log P
2.2885551
Molar Refractivity
53.9006
Polarizability
23.776546
Polar Surface Area
25.78
Rotatable Bonds
0
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