Molecule

ID:87584

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O₂
Molecular Mass
144.21144
Exact Mass
144.11502975
Charge
0
InChI
InChI=1S/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/m0/s1
InChIKey
XDODWINGEHBYRT-YUMQZZPRSA-N
Canonic Smiles
OC[C@@H]1CCCC[C@H]1CO
Isomeric Smiles
OC[C@H]1[C@@H](CCCC1)CO
Calculated Properties
JChem
Acid pKa
15.157859
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5240004
LogD (pH = 7.4)
0.5240004
Log P
0.5240004
Molar Refractivity
40.4066
Polarizability
15.977569
Polar Surface Area
40.46
Rotatable Bonds
2
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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