Molecule

ID:13754

General Information
Structure
Molecular Formula
C₆H₄ClNO₂
Molecular Mass
157.55446
Exact Mass
156.99305605
Charge
0
InChI
InChI=1S/C6H4ClNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
InChIKey
XTMUXJBJCMRWPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncccc1Cl
Isomeric Smiles
c1cnc(c(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
0.44819632
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.77488524
LogD (pH = 7.4)
-2.0184646
Log P
0.56200963
Molar Refractivity
35.5901
Polarizability
13.782858
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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