Molecule

ID:46019

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-8-4-9(2)10(3)12(5-8)14-11-6-13-7-11/h4-5,11,13H,6-7H2,1-3H3
InChIKey
PZAPESQYMFEQMN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CNC2)c(c(c1)C)C
Isomeric Smiles
c1(c(c(cc(c1)C)C)C)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.016637431
LogD (pH = 7.4)
1.6594442
Log P
2.8796775
Molar Refractivity
58.0704
Polarizability
22.633104
Polar Surface Area
21.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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