Molecule

ID:65670

General Information
Structure
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-5-3-4-1-2-9-6(4)10-7(5)11/h1-3H,(H2,9,10,11)
InChIKey
IPOFWBHQWOFZAH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2cc[nH]c2nc1O
Isomeric Smiles
c1(c(nc2c(c1)cc[nH]2)O)Cl
Calculated Properties
JChem
Acid pKa
10.104274
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.116722
LogD (pH = 7.4)
2.1158879
Log P
2.1167343
Molar Refractivity
42.0394
Polarizability
16.492453
Polar Surface Area
48.91
Rotatable Bonds
0
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