Molecule

ID:80919

General Information
Structure
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c8-4-1-2-6(9)5(3-4)7(12)11-10/h1-3H,9-10H2,(H,11,12)
InChIKey
CYDGREISJRDSDE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C(=O)NN)Cl
Isomeric Smiles
O=C(c1cc(ccc1N)Cl)NN
Calculated Properties
JChem
Acid pKa
14.375215
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.95152426
LogD (pH = 7.4)
0.95251644
Log P
0.95252913
Molar Refractivity
49.1257
Polarizability
17.641218
Polar Surface Area
81.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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