Molecule

ID:132156

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄
Molecular Mass
200.19188
Exact Mass
200.07970687
Charge
0
InChI
InChI=1S/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t4-,5-/m0/s1
InChIKey
YIJVJUARZXCJJP-WHFBIAKZSA-N
Canonic Smiles
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)O)C
Isomeric Smiles
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
3.6906886
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.2339928
LogD (pH = 7.4)
-4.7354393
Log P
-1.4261887
Molar Refractivity
45.3852
Polarizability
17.867834
Polar Surface Area
95.5
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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