Molecule

ID:46068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-2-9-4-5-11(6-10(9)3-1)14-12-7-13-8-12/h4-6,12-13H,1-3,7-8H2
InChIKey
GTVNJUMCQWMCJW-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)Oc1ccc2c(c1)CCC2
Isomeric Smiles
N1CC(Oc2cc3c(cc2)CCC3)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.51326317
LogD (pH = 7.4)
1.131143
Log P
2.3470988
Molar Refractivity
55.828
Polarizability
21.973143
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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