Molecule

ID:57504

General Information
Structure
Molecular Formula
C₄H₄ClN₃O₂
Molecular Mass
161.54646
Exact Mass
160.99920406
Charge
0
InChI
InChI=1S/C4H4ClN3O2/c5-1-2-7-4(3(6)9)10-8-2/h1H2,(H2,6,9)
InChIKey
ZAHDMVGCVZWQOY-UHFFFAOYSA-N
Canonic Smiles
ClCc1noc(n1)C(=O)N
Isomeric Smiles
n1c(nc(o1)C(=O)N)CCl
Calculated Properties
JChem
Acid pKa
11.142774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.054877456
LogD (pH = 7.4)
0.05482713
Log P
0.0548781
Molar Refractivity
34.6073
Polarizability
12.307084
Polar Surface Area
82.01
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