Molecule

ID:43613

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₄
Molecular Mass
201.56396
Exact Mass
200.98288529
Charge
0
InChI
InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)
InChIKey
IYUMNONNHYADBU-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(c1)C(=O)O)C(=O)O
Isomeric Smiles
n1c(C(=O)O)cc(cc1C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1969748
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.4481285
LogD (pH = 7.4)
-5.25675
Log P
1.4464846
Molar Refractivity
42.4743
Polarizability
16.274176
Polar Surface Area
87.49
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