Molecule

ID:41382

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-12(2,3)11-8-14-10-7-5-4-6-9(10)13-11/h4-7,11,13H,8H2,1-3H3
InChIKey
NAGHJJKXKIKNES-UHFFFAOYSA-N
Canonic Smiles
CC(C1COc2c(N1)cccc2)(C)C
Isomeric Smiles
N1C(C(C)(C)C)COc2c1cccc2
Calculated Properties
JChem
Acid pKa
17.828152
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7569625
LogD (pH = 7.4)
2.7983449
Log P
2.798899
Molar Refractivity
58.5585
Polarizability
22.474335
Polar Surface Area
21.26
Rotatable Bonds
1
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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