Molecule

ID:36099

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-8(2)14-11-4-5-12-10(7-11)6-9(3)13-12/h4-8,13H,1-3H3
InChIKey
SMWFFWFMKZGCNM-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc2c(c1)cc([nH]2)C)C
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)OC(C)C)C
Calculated Properties
JChem
Acid pKa
16.92887
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.887281
LogD (pH = 7.4)
2.887281
Log P
2.887281
Molar Refractivity
57.9248
Polarizability
23.555683
Polar Surface Area
25.02
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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