Molecule

ID:17325

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O₂
Molecular Mass
197.57856
Exact Mass
196.99920406
Charge
0
InChI
InChI=1S/C7H4ClN3O2/c8-4-5(7(12)13)10-11-3-1-2-9-6(4)11/h1-3H,(H,12,13)
InChIKey
RIWROFKWJCRDJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1Cl)nccc2
Isomeric Smiles
c12n(nc(c1Cl)C(=O)O)cccn2
Calculated Properties
JChem
Acid pKa
2.998496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1635562
LogD (pH = 7.4)
-2.1743274
Log P
1.3004506
Molar Refractivity
55.4626
Polarizability
16.848558
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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