Molecule

ID:90530

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₂
Molecular Mass
168.23284
Exact Mass
168.11502975
Charge
0
InChI
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)
InChIKey
ZHYZQXUYZJNEHD-UHFFFAOYSA-N
Canonic Smiles
CC(=CCC/C(=C/C(=O)O)/C)C
Isomeric Smiles
OC(=O)/C=C(\C)/CCC=C(C)C
Calculated Properties
JChem
Acid pKa
5.2570868
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.383629
LogD (pH = 7.4)
0.6941076
Log P
2.8226578
Molar Refractivity
51.0495
Polarizability
19.173914
Polar Surface Area
37.3
Rotatable Bonds
4
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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