Molecule

ID:41149

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
InChIKey
TVEJNWMWDIXPAX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)n1ncnc1
Isomeric Smiles
n1(ncnc1)c1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0849491
LogD (pH = 7.4)
1.0850458
Log P
1.085047
Molar Refractivity
50.1778
Polarizability
18.413918
Polar Surface Area
47.78
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