Molecule
ID:121624
General Information
Molecular Formula
C₂₁H₂₈O
Molecular Mass
296.44642
Exact Mass
296.21401552
Charge
0
InChI
InChI=1S/C21H28O/c1-12-6-19(17-10-13-2-4-15(17)8-13)21(22)20(7-12)18-11-14-3-5-16(18)9-14/h6-7,13-18,22H,2-5,8-11H2,1H3/t13-,14+,15+,16-,17?,18?
InChIKey
AXOHAQBXUBUNOQ-VFOXSEEYSA-N
Canonic Smiles
Cc1cc(C2C[C@@H]3C[C@H]2CC3)c(c(c1)C1C[C@H]2C[C@@H]1CC2)O
Isomeric Smiles
c1(c(c(C2[C@H]3C[C@@H](C2)CC3)cc(c1)C)O)C1[C@@H]2C[C@H](C1)CC2
Calculated Properties
JChem
Acid pKa
11.2325945
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.744567
LogD (pH = 7.4)
5.744504
Log P
5.7445674
Molar Refractivity
90.8513
Polarizability
35.433033
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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