Molecule
ID:58970
General Information
Molecular Formula
C₈H₅ClN₂O₂
Molecular Mass
196.5905
Exact Mass
196.00395509
Charge
0
InChI
InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)
InChIKey
ILCHDUWPANLREO-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
C\1(=N/O)/C(=O)Nc2c1cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
5.9273663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4278287
LogD (pH = 7.4)
0.12919575
Log P
1.565068
Molar Refractivity
49.1015
Polarizability
17.841166
Polar Surface Area
61.69
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...