Molecule

ID:88677

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₄
Molecular Mass
158.11214
Exact Mass
158.03275668
Charge
0
InChI
InChI=1S/C5H4N2O3.H2O/c8-2-3-1-4(9)7-5(10)6-3;/h1-2H,(H2,6,7,9,10);1H2
InChIKey
FFSRLRNGSZKHTN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(=O)[nH]c(=O)[nH]1.O
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)cc1C=O.O
Calculated Properties
JChem
Acid pKa
9.15609
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3863755
LogD (pH = 7.4)
-1.3937434
Log P
-1.3862808
Molar Refractivity
32.3492
Polarizability
11.654792
Polar Surface Area
75.27
Rotatable Bonds
1
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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