Molecule

ID:82091

General Information
Structure
Molecular Formula
C₁₆H₁₃ClO₃
Molecular Mass
288.72562
Exact Mass
288.05532196
Charge
0
InChI
InChI=1S/C16H13ClO3/c1-20-16-9-3-11(10-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3
InChIKey
IATZESCYNFYSEI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(c1ccc(cc1)Cl)/C=C/c1ccc(c(c1)O)OC
Calculated Properties
JChem
Acid pKa
9.830644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0331135
LogD (pH = 7.4)
4.031536
Log P
4.0331335
Molar Refractivity
80.1259
Polarizability
30.319574
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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