Molecule
ID:70666
General Information
Molecular Formula
C₉H₇ClN₂
Molecular Mass
178.61828
Exact Mass
178.02977591
Charge
0
InChI
InChI=1S/C9H7ClN2/c10-7-3-4-8-6(9(7)11)2-1-5-12-8/h1-5H,11H2
InChIKey
MKJUMRMBGSXZBU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1N)cccn2
Isomeric Smiles
n1cccc2c(c(ccc12)Cl)N
Calculated Properties
JChem
Acid pKa
19.195265
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8752295
LogD (pH = 7.4)
1.9056163
Log P
1.9060192
Molar Refractivity
49.4845
Polarizability
19.954958
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...