Molecule
ID:76379
General Information
Molecular Formula
C₁₃H₉ClO₃
Molecular Mass
248.66176
Exact Mass
248.02402183
Charge
0
InChI
InChI=1S/C13H9ClO3/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16/h1-8H,(H,15,16)
InChIKey
MVCATMWWLOULMN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Oc1ccc(cc1)C(=O)O
Isomeric Smiles
O(c1ccccc1Cl)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.295078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5060089
LogD (pH = 7.4)
0.76858884
Log P
3.7351606
Molar Refractivity
64.3598
Polarizability
24.883142
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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