Molecule

ID:39357

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₄
Molecular Mass
227.25698
Exact Mass
227.11575803
Charge
0
InChI
InChI=1S/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
QZRLAJLEZVWLOV-QMMMGPOBSA-N
Canonic Smiles
C#CC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
Isomeric Smiles
C([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C#C
Calculated Properties
JChem
Acid pKa
4.397154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.023935983
LogD (pH = 7.4)
-1.7320491
Log P
1.1581459
Molar Refractivity
57.5812
Polarizability
22.386127
Polar Surface Area
75.63
Rotatable Bonds
6
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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