Molecule

ID:262

General Information
Structure
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Molecular Formula
C₂₁H₂₈O₂
Molecular Mass
312.44582
Exact Mass
312.20893014
Charge
0
InChI
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
InChIKey
JGMOKGBVKVMRFX-HQZYFCCVSA-N
Canonic Smiles
O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H](CC2)[C@]2(C(=CC(=O)CC2)C=C3)C)CC1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.79
LogD (pH = 5.5)
3.79
Log P
3.79
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
19.40
Polar Surface Area
34.14
Polarizability
36.36
Molar Refractivity
93.82
LOG S
-5.03
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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