Molecule

ID:21044

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-9-4-3-5-12(10(9)2)14-11-6-7-13-8-11/h3-5,11,13H,6-8H2,1-2H3
InChIKey
KLRZIWKEHRGGDE-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1C)OC1CNCC1
Isomeric Smiles
c1(c(c(ccc1)C)C)OC1CCNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.80465704
LogD (pH = 7.4)
-0.32964566
Log P
2.426216
Molar Refractivity
57.8946
Polarizability
22.71282
Polar Surface Area
21.26
Rotatable Bonds
2
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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