Molecule

ID:73470

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-8-4-5-11(6-9(8)2)7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKey
GVNSHLZYIVHHJW-GFCCVEGCSA-N
Canonic Smiles
CC(=O)N[C@@H](C(=O)O)Cc1ccc(c(c1)C)C
Isomeric Smiles
O=C([C@@H](Cc1cc(c(cc1)C)C)NC(=O)C)O
Calculated Properties
JChem
Acid pKa
4.213523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6174077
LogD (pH = 7.4)
-1.1009059
Log P
1.9233044
Molar Refractivity
64.6425
Polarizability
24.794975
Polar Surface Area
66.4
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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