Molecule

ID:33973

General Information
Structure
Molecular Formula
C₁₃H₈ClN₃O₂
Molecular Mass
273.67452
Exact Mass
273.03050419
Charge
0
InChI
InChI=1S/C13H8ClN3O2/c14-10-1-3-11(4-2-10)16-13-6-5-12(17(18)19)7-9(13)8-15/h1-7,16H
InChIKey
JPILGPVACOGYCS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ccc(Cl)cc2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
16.655598
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8132966
LogD (pH = 7.4)
3.8132966
Log P
3.8132966
Molar Refractivity
72.3953
Polarizability
26.642008
Polar Surface Area
81.64
Rotatable Bonds
3
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