Molecule

ID:55914

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀O₂
Molecular Mass
256.3395
Exact Mass
256.14632988
Charge
0
InChI
InChI=1S/C17H20O2/c18-10-14-6-15(1-2-16(14)19)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,10-13,19H,3-5,7-9H2
InChIKey
IFOABTLXHWKNIJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(c3cc(c(cc3)O)C=O)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
8.602904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3804846
LogD (pH = 7.4)
4.3546124
Log P
4.3808246
Molar Refractivity
75.331
Polarizability
28.976822
Polar Surface Area
37.3
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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