Molecule

ID:79944

General Information
Structure
Molecular Formula
C₁₆H₂₀O
Molecular Mass
228.3294
Exact Mass
228.15141526
Charge
0
InChI
InChI=1S/C16H20O/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,17H,5-10H2/t11?,12?,13?,16-
InChIKey
KZMYFIUFUAOZHP-DKQGKJKOSA-N
Canonic Smiles
Oc1ccc(cc1)[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
Isomeric Smiles
Oc1ccc(cc1)[C@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
Calculated Properties
JChem
Acid pKa
10.203689
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.018314
LogD (pH = 7.4)
4.0176444
Log P
4.0183225
Molar Refractivity
68.747
Polarizability
27.10024
Polar Surface Area
20.23
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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