Molecule

ID:15873

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKey
XRDCVKSGZNDEDT-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)C(C)C)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccc(cc1)C(C)C)N
Calculated Properties
JChem
Acid pKa
4.232161
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.16232441
LogD (pH = 7.4)
-0.14501998
Log P
-0.14458284
Molar Refractivity
59.1764
Polarizability
23.32992
Polar Surface Area
63.32
Rotatable Bonds
4
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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