Molecule

ID:38460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKey
FEPYBSDCOQXJAI-DTWKUNHWSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1CC=CC[C@@H]1C(=O)O
Isomeric Smiles
C1C=CC[C@@H]([C@@H]1NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4683785
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.61378443
LogD (pH = 7.4)
-1.1517342
Log P
1.6826394
Molar Refractivity
63.0085
Polarizability
24.33375
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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