Molecule

ID:12396

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₂
Molecular Mass
157.55446
Exact Mass
156.99305605
Charge
0
InChI
InChI=1S/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey
MYAZXWFEMDJTFE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1Cl
Isomeric Smiles
c1cncc(c1C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.4893003
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9896127
LogD (pH = 7.4)
-2.3628156
Log P
1.017201
Molar Refractivity
35.9621
Polarizability
13.77838
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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