Molecule

ID:37418

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c1-10-5-6(4-9-10)2-3-7(8)11/h2-5H,1H3/b3-2+
InChIKey
VTLZEJLVQCJCRJ-NSCUHMNNSA-N
Canonic Smiles
ClC(=O)/C=C/c1cnn(c1)C
Isomeric Smiles
n1(cc(cn1)/C=C/C(=O)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0972066
LogD (pH = 7.4)
1.0972751
Log P
1.097276
Molar Refractivity
55.8218
Polarizability
16.231392
Polar Surface Area
34.89
Rotatable Bonds
2
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