Molecule

ID:55740

General Information
Structure
MolImage
Molecular Formula
C₃H₂ClN₃O₂
Molecular Mass
147.51988
Exact Mass
146.983554
Charge
0
InChI
InChI=1S/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChIKey
GDCBIQJUSRDOGR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(n1)Cl
Isomeric Smiles
c1(nc([nH]n1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7537153
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8401852
LogD (pH = 7.4)
-2.800824
Log P
0.82708836
Molar Refractivity
30.8625
Polarizability
10.928959
Polar Surface Area
78.87
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