Molecule

ID:68805

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O
Molecular Mass
138.20686
Exact Mass
138.10446507
Charge
0
InChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
InChIKey
MTZWHHIREPJPTG-UHFFFAOYSA-N
Canonic Smiles
O=C(C=C(C)C)C=C(C)C
Isomeric Smiles
CC(=CC(=O)C=C(C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.88
LogD (pH = 5.5)
2.88
Log P
2.88
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-3.67
Polar Surface Area
17.07
Polarizability
16.61
Molar Refractivity
45.40
LOG S
-2.30
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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