Molecule
ID:124123
General Information
Molecular Formula
C₁₃H₁₉NO
Molecular Mass
205.29606
Exact Mass
205.14666423
Charge
0
InChI
InChI=1S/C13H19NO/c1-9-10(2)14(11(3)13(9)8-15)12-6-4-5-7-12/h8,12H,4-7H2,1-3H3
InChIKey
BUFFHKKTCAHPMO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n(c(c1C)C)C1CCCC1
Isomeric Smiles
n1(c(c(c(c1C)C)C=O)C)C1CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2565541
LogD (pH = 7.4)
3.2565541
Log P
3.2565541
Molar Refractivity
64.0513
Polarizability
23.62319
Polar Surface Area
22.0
Rotatable Bonds
2
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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