Molecule

ID:131205

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₂
Molecular Mass
314.4617
Exact Mass
314.2245802
Charge
0
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
InChIKey
CYQFCXCEBYINGO-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(C)CC1)(C)C
Isomeric Smiles
CCCCCc1cc(c2c(c1)OC(C1C2C=C(CC1)C)(C)C)O
Calculated Properties
JChem
Acid pKa
9.342429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.944095
LogD (pH = 7.4)
5.9392576
Log P
5.944157
Molar Refractivity
96.7335
Polarizability
37.475655
Polar Surface Area
29.46
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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