Molecule

ID:120626

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₂
Molecular Mass
168.23284
Exact Mass
168.11502975
Charge
0
InChI
InChI=1S/C10H16O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-2,9-10H,3-8H2
InChIKey
NTVWXHIDJCPOAJ-UHFFFAOYSA-N
Canonic Smiles
C1=CCC(CC1)COCC1CO1
Isomeric Smiles
O1C(C1)COCC1CC=CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7181777
LogD (pH = 7.4)
1.7181777
Log P
1.7181777
Molar Refractivity
48.6188
Polarizability
18.832146
Polar Surface Area
21.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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