Molecule

ID:85405

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₃
Molecular Mass
225.62842
Exact Mass
225.0192708
Charge
0
InChI
InChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKey
FBTQVXSNFILAQY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)/C=C/C(=O)O
Isomeric Smiles
N(c1ccc(cc1)Cl)C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.9654796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49651057
LogD (pH = 7.4)
-1.4811177
Log P
1.9974322
Molar Refractivity
57.6891
Polarizability
21.107666
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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