Molecule

ID:87673

General Information
Structure
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-12-7(11)10-6-4-5(8)2-3-9-6/h2-4H,1H3,(H,9,10,11)
InChIKey
KZEFCECVTCHENL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1cc(Cl)ccn1
Isomeric Smiles
n1c(cc(cc1)Cl)NC(=O)OC
Calculated Properties
JChem
Acid pKa
12.855753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8105435
LogD (pH = 7.4)
1.8110689
Log P
1.8110771
Molar Refractivity
45.506
Polarizability
16.981274
Polar Surface Area
51.22
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