Molecule

ID:50496

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-12(2,11(14)15)9-5-7-10(8-6-9)13(3)4/h5-8H,1-4H3,(H,14,15)
InChIKey
AJVDJWZAIIWTRR-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)C(C(=O)O)(C)C)C
Isomeric Smiles
C(C(=O)O)(c1ccc(N(C)C)cc1)(C)C
Calculated Properties
JChem
Acid pKa
4.4683437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9048873
LogD (pH = 7.4)
0.22282812
Log P
2.1306796
Molar Refractivity
60.8697
Polarizability
23.021162
Polar Surface Area
40.54
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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