Molecule

ID:90790

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKey
NQJNBQWWBXJVPN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)c1c[nH]cn1
Isomeric Smiles
n1c[nH]cc1c1cc(ccc1)C=O
Calculated Properties
JChem
Acid pKa
13.656951
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1262386
LogD (pH = 7.4)
1.587222
Log P
1.6003538
Molar Refractivity
50.361
Polarizability
20.007502
Polar Surface Area
45.75
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
暂无数据
点击上传数据
References
Bioactivity
Navigation