Molecule

ID:67867

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₄O
Molecular Mass
172.5724
Exact Mass
172.01518848
Charge
0
InChI
InChI=1S/C5H5ClN4O/c6-4-2-8-3(1-9-4)5(11)10-7/h1-2H,7H2,(H,10,11)
InChIKey
IBDISQAOUDHXSW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnc(cn1)Cl
Isomeric Smiles
c1(cnc(cn1)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.0054455
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.69838107
LogD (pH = 7.4)
-0.6978698
Log P
-0.69786227
Molar Refractivity
40.8008
Polarizability
14.90983
Polar Surface Area
80.9
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