Molecule

ID:16607

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄
Molecular Mass
200.19188
Exact Mass
200.07970687
Charge
0
InChI
InChI=1S/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)
InChIKey
CGKIRIZAUWWJEN-UHFFFAOYSA-N
Canonic Smiles
CCCN1C(=O)NC(C1=O)CC(=O)O
Isomeric Smiles
N1(C(=O)C(NC1=O)CC(=O)O)CCC
Calculated Properties
JChem
Acid pKa
4.132382
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8026392
LogD (pH = 7.4)
-3.498247
Log P
-0.4202617
Molar Refractivity
45.7447
Polarizability
17.867834
Polar Surface Area
86.71
Rotatable Bonds
4
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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