Molecule

ID:44003

General Information
Structure
Molecular Formula
C₁₁H₆ClN₃
Molecular Mass
215.63844
Exact Mass
215.02502489
Charge
0
InChI
InChI=1S/C11H6ClN3/c12-11-8(7-13)4-5-10(15-11)9-3-1-2-6-14-9/h1-6H
InChIKey
FDWQSLAEIHNJEU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1Cl)c1ccccn1
Isomeric Smiles
n1c(c(ccc1c1ncccc1)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6360664
LogD (pH = 7.4)
2.6371315
Log P
2.637145
Molar Refractivity
57.7241
Polarizability
23.268536
Polar Surface Area
49.57
Rotatable Bonds
1
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