Molecule

ID:5160

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₄
Molecular Mass
252.65046
Exact Mass
252.01893645
Charge
0
InChI
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
InChIKey
IBJDCVXDXGFGIO-FKTQTOOFSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/C(=C(\C(=O)O)/O)/Cl
Isomeric Smiles
O=C(/C=C/C(=C(/O)\C(=O)O)/Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.2836268
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.23974827
LogD (pH = 7.4)
-1.4718525
Log P
1.9586458
Molar Refractivity
65.4263
Polarizability
23.988865
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-3.56
Solubility (Water)
6.92e-02 g/l
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
References
Bioactivity
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