Molecule

ID:119770

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄O₄
Molecular Mass
282.29066
Exact Mass
282.08920893
Charge
0
InChI
InChI=1S/C17H14O4/c1-10-13(7-11-5-3-2-4-6-11)17(20)21-15-9-12(18)8-14(19)16(10)15/h2-6,8-9,18-19H,7H2,1H3
InChIKey
UKYMHVBZOSPIOA-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
Isomeric Smiles
c1(c(c(=O)oc2c1c(cc(c2)O)O)Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
7.4032884
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.444188
LogD (pH = 7.4)
3.1438172
Log P
3.4495468
Molar Refractivity
78.8455
Polarizability
30.182316
Polar Surface Area
66.76
Rotatable Bonds
2
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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