Molecule

ID:53641

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H9ClN2O/c1-9-6-2-7(8)10-3-5(6)4-11/h2-3,11H,4H2,1H3,(H,9,10)
InChIKey
YVBIXOXCIOUBMY-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(Cl)ncc1CO
Isomeric Smiles
c1c(c(cnc1Cl)CO)NC
Calculated Properties
JChem
Acid pKa
14.612933
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.24051209
LogD (pH = 7.4)
0.284629
Log P
0.2852236
Molar Refractivity
46.7769
Polarizability
16.831772
Polar Surface Area
45.15
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