Molecule

ID:125353

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3
InChIKey
IBZRXTVDTGVBIS-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)c1ccc(c(c1)C)C)C
Isomeric Smiles
Cc1ccc(C(=O)C(C)NC)cc1C
Calculated Properties
JChem
Acid pKa
18.681921
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.14837895
LogD (pH = 7.4)
1.8827711
Log P
2.6349509
Molar Refractivity
59.1714
Polarizability
22.81751
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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