Molecule

ID:1241

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄O₂
Molecular Mass
272.38196
Exact Mass
272.17763001
Charge
0
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1
InChIKey
JRIZOGLBRPZBLQ-QXUSFIETSA-N
Canonic Smiles
O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Isomeric Smiles
[C@]12(C(=O)CC[C@H]1[C@H]1[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC1)C
Calculated Properties
JChem
Acid pKa
19.19337
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6289039
LogD (pH = 7.4)
3.6289039
Log P
3.6289039
Molar Refractivity
79.1324
Polarizability
30.86945
Polar Surface Area
34.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-3.78
Solubility (Water)
4.54e-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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