Molecule

ID:4555

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₂
Molecular Mass
168.23284
Exact Mass
168.11502975
Charge
0
InChI
InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
InChIKey
NEWBFDLFXDTFGD-AEJSXWLSSA-N
Canonic Smiles
C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O
Isomeric Smiles
[C@H]([C@H]1CCC[C@@H]1O)(CC=C)C=O
Calculated Properties
JChem
Acid pKa
14.817824
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2949439
LogD (pH = 7.4)
1.2949439
Log P
1.2949439
Molar Refractivity
48.3077
Polarizability
18.868357
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.23
LOG S
-1.6
Solubility (Water)
4.22e+00 g/l
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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