Molecule

ID:18820

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄
Molecular Mass
200.19188
Exact Mass
200.07970687
Charge
0
InChI
InChI=1S/C8H12N2O4/c1-3-8(2)6(13)10(4-5(11)12)7(14)9-8/h3-4H2,1-2H3,(H,9,14)(H,11,12)
InChIKey
XXYIIPIBFCYMDU-UHFFFAOYSA-N
Canonic Smiles
CCC1(C)NC(=O)N(C1=O)CC(=O)O
Isomeric Smiles
N1(C(=O)NC(C1=O)(CC)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7248049
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9993505
LogD (pH = 7.4)
-3.5198548
Log P
-0.22450857
Molar Refractivity
45.7586
Polarizability
17.867834
Polar Surface Area
86.71
Rotatable Bonds
3
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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