Molecule

ID:51317

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c1-4(11)6-2-5(9)3-10-7(6)8(12)13/h2-3H,1H3,(H,12,13)
InChIKey
PRPIHVZKYLUSBL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(Cl)cnc1C(=O)O
Isomeric Smiles
c1(c(ncc(c1)Cl)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.3122373
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26055625
LogD (pH = 7.4)
-1.9993541
Log P
0.96069884
Molar Refractivity
45.9929
Polarizability
17.546276
Polar Surface Area
67.26
Rotatable Bonds
2
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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