Molecule

ID:4246

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆O₂
Molecular Mass
274.39784
Exact Mass
274.19328007
Charge
0
InChI
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
InChIKey
CRDKSBHJIGNEOH-IMRIKWHGSA-N
Canonic Smiles
O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Isomeric Smiles
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
Calculated Properties
JChem
Acid pKa
19.96185
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6747382
LogD (pH = 7.4)
3.6747382
Log P
3.6747382
Molar Refractivity
78.3057
Polarizability
31.110195
Polar Surface Area
34.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.2
LOG S
-4.49
Solubility (Water)
8.79e-03 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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