Molecule

ID:130111

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂O₂
Molecular Mass
234.33398
Exact Mass
234.16197994
Charge
0
InChI
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+
InChIKey
FEBNTWHYQKGEIQ-DHZHZOJOSA-N
Canonic Smiles
CC1CCC(C2=C(CCC12)C)/C=C(/C(=O)O)\C
Isomeric Smiles
CC1CCC(C2=C(CCC12)C)/C=C(\C)/C(=O)O
Calculated Properties
JChem
Acid pKa
5.055678
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0190434
LogD (pH = 7.4)
1.2775675
Log P
3.5963824
Molar Refractivity
70.049
Polarizability
26.92679
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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