Molecule

ID:113715

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)
InChIKey
NFGYDEGDXANEHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=NNC1=O)C
Isomeric Smiles
C1(C(=O)NN=C1C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0258603
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1725576
LogD (pH = 7.4)
-3.8318424
Log P
-0.6876207
Molar Refractivity
35.6591
Polarizability
13.672906
Polar Surface Area
78.76
Rotatable Bonds
2
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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