Molecule

ID:77338

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₄
Molecular Mass
213.2304
Exact Mass
213.10010797
Charge
0
InChI
InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKey
AMKHAJIFPHJYMH-SSDOTTSWSA-N
Canonic Smiles
C#CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
N([C@H](CC#C)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8503652
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.580246
LogD (pH = 7.4)
-2.1652043
Log P
1.0733224
Molar Refractivity
52.9569
Polarizability
20.56236
Polar Surface Area
75.63
Rotatable Bonds
5
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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