Molecule

ID:122442

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClO₃
Molecular Mass
272.68316
Exact Mass
272.02402183
Charge
0
InChI
InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H
InChIKey
TUQNFQUMZKUALD-UHFFFAOYSA-N
Canonic Smiles
O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)Cl
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(c(c2)Cl)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.1671305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4330897
LogD (pH = 7.4)
2.3121789
Log P
3.5170376
Molar Refractivity
81.887
Polarizability
27.775692
Polar Surface Area
46.53
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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