Molecule

ID:33116

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₂O₄
Molecular Mass
174.1546
Exact Mass
174.06405681
Charge
0
InChI
InChI=1S/C6H10N2O4/c1-4(9)7-8-5(10)2-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)
InChIKey
BRNXPLBEBZMDFV-UHFFFAOYSA-N
Canonic Smiles
O=C(NNC(=O)C)CCC(=O)O
Isomeric Smiles
C(=O)(NNC(=O)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.110358
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.198742
LogD (pH = 7.4)
-4.887769
Log P
-1.7948749
Molar Refractivity
38.2251
Polarizability
14.951302
Polar Surface Area
95.5
Rotatable Bonds
4
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
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References
Bioactivity
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