Molecule

ID:46036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-9(2)10-4-3-5-11(6-10)14-12-7-13-8-12/h3-6,9,12-13H,7-8H2,1-2H3
InChIKey
MCDJBUDADKOVGP-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc(c1)OC1CNC1)C
Isomeric Smiles
N1CC(Oc2cc(C(C)C)ccc2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.26910013
LogD (pH = 7.4)
1.3792961
Log P
2.5844223
Molar Refractivity
57.1376
Polarizability
22.789738
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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