Molecule

ID:37959

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂
Molecular Mass
155.19432
Exact Mass
155.09462866
Charge
0
InChI
InChI=1S/C8H13NO2/c1-6(2)3-7-4-8(5-10)11-9-7/h4,6,10H,3,5H2,1-2H3
InChIKey
PFZOTJPIMHFDHO-UHFFFAOYSA-N
Canonic Smiles
OCc1onc(c1)CC(C)C
Isomeric Smiles
n1oc(cc1CC(C)C)CO
Calculated Properties
JChem
Acid pKa
13.357752
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0539339
LogD (pH = 7.4)
1.0539359
Log P
1.0539364
Molar Refractivity
42.5614
Polarizability
16.074175
Polar Surface Area
46.26
Rotatable Bonds
3
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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