Molecule

ID:31773

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₂
Molecular Mass
198.60638
Exact Mass
198.01960515
Charge
0
InChI
InChI=1S/C8H7ClN2O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,10H2,(H,11,12)
InChIKey
RXHIJDUZDJCOAG-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(c(c2)N)Cl
Isomeric Smiles
N1c2c(cc(c(c2)Cl)N)OCC1=O
Calculated Properties
JChem
Acid pKa
12.117403
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5295967
LogD (pH = 7.4)
0.52972305
Log P
0.52973264
Molar Refractivity
50.3303
Polarizability
18.256693
Polar Surface Area
64.35
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