Molecule

ID:76151

General Information
Structure
Molecular Formula
C₁₃H₉ClO₃
Molecular Mass
248.66176
Exact Mass
248.02402183
Charge
0
InChI
InChI=1S/C13H9ClO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
InChIKey
YVVCMTFJWOYNJW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)Oc1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
4.2988243
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5095167
LogD (pH = 7.4)
0.7713112
Log P
3.7351606
Molar Refractivity
64.3598
Polarizability
24.856453
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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