Molecule
ID:18119
General Information
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-8-6-10(7-13)9(2)11(8)4-3-5-12/h6-7,12H,3-5H2,1-2H3
InChIKey
ULBWFTLYEHAPMK-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c(C)cc(c1C)C=O
Isomeric Smiles
n1(c(c(cc1C)C=O)C)CCCO
Calculated Properties
JChem
Acid pKa
15.923155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.75828874
LogD (pH = 7.4)
0.7582887
Log P
0.75828874
Molar Refractivity
53.7546
Polarizability
19.528927
Polar Surface Area
42.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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