Molecule

ID:111558

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h4H,2-3,5-6H2,1H3
InChIKey
BLZSRIYYOIZLJL-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)OC=C
Isomeric Smiles
CCCCC(=O)OC=C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.016896
LogD (pH = 7.4)
2.016896
Log P
2.016896
Molar Refractivity
34.9339
Polarizability
14.1462145
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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