Molecule

ID:22117

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O₂
Molecular Mass
197.57856
Exact Mass
196.99920406
Charge
0
InChI
InChI=1S/C7H4ClN3O2/c8-5-1-2-6-9-4(7(12)13)3-11(6)10-5/h1-3H,(H,12,13)
InChIKey
HTUZJYQXKFDVLT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)cc(n2)C(=O)O
Isomeric Smiles
c1c(nn2c(c1)nc(c2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1936176
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7959352
LogD (pH = 7.4)
-1.9318736
Log P
1.5206277
Molar Refractivity
56.5239
Polarizability
16.858238
Polar Surface Area
67.49
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
References
Bioactivity
Navigation