Molecule

ID:73485

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₂O
Molecular Mass
222.242
Exact Mass
222.07931295
Charge
0
InChI
InChI=1S/C14H10N2O/c17-9-12-11-3-1-2-4-13(11)16-14(12)10-5-7-15-8-6-10/h1-9,16H
InChIKey
NXHOIBQSZZQGPK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c([nH]c2c1cccc2)c1ccncc1
Isomeric Smiles
[nH]1c(c(c2c1cccc2)C=O)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.455833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0571225
LogD (pH = 7.4)
2.1329784
Log P
2.1340642
Molar Refractivity
66.5853
Polarizability
27.599178
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