Molecule

ID:2503

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₂
Molecular Mass
316.47758
Exact Mass
316.24023026
Charge
0
InChI
InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
ORNBQBCIOKFOEO-QGVNFLHTSA-N
Canonic Smiles
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
Isomeric Smiles
C1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C
Calculated Properties
JChem
Acid pKa
18.20429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5813584
LogD (pH = 7.4)
3.5813584
Log P
3.5813584
Molar Refractivity
93.7567
Polarizability
36.94731
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-4.37
Solubility (Water)
1.36e-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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