Molecule

ID:4557

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂O₂
Molecular Mass
234.33398
Exact Mass
234.16197994
Charge
0
InChI
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
InChIKey
DCFDRCCHOOORSB-JOXOIDLHSA-N
Canonic Smiles
OC(=O)C1=C[C@@H]2[C@]3([C@@H]1CC[C@@H]3C)CC(C2)(C)C
Isomeric Smiles
C[C@H]1CC[C@H]2[C@]31CC(C)(C)C[C@@H]3C=C2C(=O)O
Calculated Properties
JChem
Acid pKa
4.940757
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6282547
LogD (pH = 7.4)
0.86755943
Log P
3.2928507
Molar Refractivity
67.4116
Polarizability
26.437357
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.59
LOG S
-3.75
Solubility (Water)
4.15e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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