Molecule
ID:18657
General Information
Molecular Formula
C₁₂H₂₁NO
Molecular Mass
195.30124
Exact Mass
195.1623143
Charge
0
InChI
InChI=1S/C12H21NO/c13-2-1-12(14)10-4-8-3-9(6-10)7-11(12)5-8/h8-11,14H,1-7,13H2
InChIKey
HZNJWWIJIHTEAS-UHFFFAOYSA-N
Canonic Smiles
NCCC1(O)C2CC3CC1CC(C2)C3
Isomeric Smiles
C1(C2CC3CC1CC(C2)C3)(CCN)O
Calculated Properties
JChem
Acid pKa
14.31145
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1672926
LogD (pH = 7.4)
-1.4829302
Log P
0.8439701
Molar Refractivity
56.4163
Polarizability
22.79212
Polar Surface Area
46.25
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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