Molecule

ID:114403

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c1-4-3-6(8)11-7(9-4)10-5(2)12/h3H,1-2H3,(H,9,10,11,12)
InChIKey
YAQVCJUGWWDSKM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc(C)cc(n1)Cl
Isomeric Smiles
c1(nc(cc(n1)C)Cl)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.003285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9217869
LogD (pH = 7.4)
0.92181313
Log P
0.92182386
Molar Refractivity
47.9889
Polarizability
17.21354
Polar Surface Area
54.88
Rotatable Bonds
1
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