Molecule

ID:112231

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₂
Molecular Mass
154.20626
Exact Mass
154.09937969
Charge
0
InChI
InChI=1S/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)
InChIKey
FYHBMPWRHCWNBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC2CC1CC2
Isomeric Smiles
OC(=O)CC1CC2CCC1C2
Calculated Properties
JChem
Acid pKa
4.776199
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9462391
LogD (pH = 7.4)
-0.8294642
Log P
1.7445016
Molar Refractivity
41.115
Polarizability
16.371702
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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