Molecule

ID:83534

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₅O
Molecular Mass
239.23276
Exact Mass
239.08070993
Charge
0
InChI
InChI=1S/C12H9N5O/c18-17-7-3-10(4-8-17)12-14-11(15-16-12)9-1-5-13-6-2-9/h1-8H,(H,14,15,16)
InChIKey
XFBYAXNMWATQGT-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1ccc(cc1)c1[nH]nc(n1)c1ccncc1
Isomeric Smiles
n1c(c2cc[n+](cc2)[O-])[nH]nc1c1ccncc1
Calculated Properties
JChem
Acid pKa
11.040427
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.24861518
LogD (pH = 7.4)
0.24968697
Log P
0.24979846
Molar Refractivity
88.8079
Polarizability
25.464464
Polar Surface Area
79.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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