Molecule

ID:23714

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₂
Molecular Mass
157.55446
Exact Mass
156.99305605
Charge
0
InChI
InChI=1S/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey
NNMYRMGMVLMQAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Cl)ccn1
Isomeric Smiles
c1cnc(cc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
0.8522924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.48629376
LogD (pH = 7.4)
-1.9233853
Log P
0.4900895
Molar Refractivity
35.5901
Polarizability
13.755985
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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