Molecule

ID:40331

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-2-7(11)5-1-6(4-10)9-3-5/h1,3-4,9H,2H2
InChIKey
WDVCSBMHJIMXIP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c[nH]c(c1)C=O
Isomeric Smiles
c1(cc([nH]c1)C=O)C(=O)CCl
Calculated Properties
JChem
Acid pKa
10.846613
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.78062284
LogD (pH = 7.4)
0.78047526
Log P
0.78062475
Molar Refractivity
42.4343
Polarizability
15.588553
Polar Surface Area
49.93
Rotatable Bonds
3
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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