Molecule

ID:130697

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₂
Molecular Mass
270.36608
Exact Mass
270.16197994
Charge
0
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1
InChIKey
MEHHPFQKXOUFFV-OWSLCNJRSA-N
Canonic Smiles
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C
Isomeric Smiles
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
Calculated Properties
JChem
LogD (pH = 7.4)
2.25
LogD (pH = 5.5)
2.25
Log P
2.25
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-0.89
Polar Surface Area
37.30
Polarizability
31.21
Molar Refractivity
81.65
LOG S
-3.31
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation