Molecule

ID:1348

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₂
Molecular Mass
316.47758
Exact Mass
316.24023026
Charge
0
InChI
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
IVFYLRMMHVYGJH-PVPPCFLZSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)C[C@@H]3C)C)CC2)CC1)C)C
Calculated Properties
JChem
Acid pKa
19.564041
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.933019
LogD (pH = 7.4)
3.9330192
Log P
3.9330192
Molar Refractivity
93.6166
Polarizability
36.94731
Polar Surface Area
37.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.55
LOG S
-4.45
Solubility (Water)
1.12e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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