Molecule

ID:45950

General Information
Structure
Molecular Formula
C₁₄H₂₁NO
Molecular Mass
219.32264
Exact Mass
219.1623143
Charge
0
InChI
InChI=1S/C14H21NO/c1-10-5-6-13(16-11-8-15-9-11)12(7-10)14(2,3)4/h5-7,11,15H,8-9H2,1-4H3
InChIKey
WBGRBQYDVFCPIB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(C)(C)C)OC1CNC1
Isomeric Smiles
c1(c(OC2CNC2)ccc(c1)C)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5346665
LogD (pH = 7.4)
2.1773622
Log P
3.3978908
Molar Refractivity
66.6539
Polarizability
26.401423
Polar Surface Area
21.26
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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