Molecule

ID:31473

General Information
Structure
Molecular Formula
C₁₂H₁₉NO
Molecular Mass
193.28536
Exact Mass
193.14666423
Charge
0
InChI
InChI=1S/C12H19NO/c1-8(2)11-6-10(7-13)9(3)5-12(11)14-4/h5-6,8H,7,13H2,1-4H3
InChIKey
JDSBHCQIHKTZAE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C(C)C)CN
Isomeric Smiles
c1(cc(c(cc1OC)C)CN)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29252854
LogD (pH = 7.4)
0.609728
Log P
2.6997736
Molar Refractivity
60.2266
Polarizability
23.44473
Polar Surface Area
35.25
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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