Molecule

ID:83876

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆O₃
Molecular Mass
268.30714
Exact Mass
268.10994437
Charge
0
InChI
InChI=1S/C17H16O3/c1-2-3-6-12-16(19)11-7-4-5-10-8-9-13(18)15(14(10)11)17(12)20/h4-5,7-9,18-19H,2-3,6H2,1H3
InChIKey
KZQMWQXWMJYMHY-UHFFFAOYSA-N
Canonic Smiles
CCCCC1=C(O)c2cccc3c2c(C1=O)c(O)cc3
Isomeric Smiles
O=C1C(=C(c2c3c1c(ccc3ccc2)O)O)CCCC
Calculated Properties
JChem
Acid pKa
7.6605372
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2257147
LogD (pH = 7.4)
4.0389814
Log P
4.2287006
Molar Refractivity
79.3025
Polarizability
31.118378
Polar Surface Area
57.53
Rotatable Bonds
3
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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