Molecule

ID:102103

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
InChIKey
IHYJTAOFMMMOPX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC(C(=O)O)C(C)C
Isomeric Smiles
CC(C)C(NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.112962
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.273749
LogD (pH = 7.4)
-2.9631162
Log P
0.12763052
Molar Refractivity
38.9367
Polarizability
15.423447
Polar Surface Area
66.4
Rotatable Bonds
3
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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