Molecule

ID:118656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₄
Molecular Mass
226.61318
Exact Mass
226.00328638
Charge
0
InChI
InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2
InChIKey
DISLGKNXGGQKTE-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)oc2c1ccc(c2O)O
Isomeric Smiles
c12c(c(cc(=O)o2)CCl)ccc(c1O)O
Calculated Properties
JChem
Acid pKa
7.9522214
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1979246
LogD (pH = 7.4)
2.0929477
Log P
2.1994443
Molar Refractivity
54.6181
Polarizability
20.684137
Polar Surface Area
66.76
Rotatable Bonds
1
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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