Molecule

ID:136557

General Information
Structure
Molecular Formula
C₅H₆N₂O₅
Molecular Mass
178.08215935
Exact Mass
178.04109065
Charge
0
InChI
InChI=1S/C5H4N2O4.H2O/c8-3-2(4(9)10)1-6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2/i2+1,3+1,4+1,5+1;
InChIKey
HUMYNECKRWOZGW-QWJITLNOSA-N
Canonic Smiles
O[13c]1nc[13c]([13c](n1)O)[13C](=O)O.O
Isomeric Smiles
c1[13c]([13c](n[13c](n1)O)O)[13C](=O)O.O
Calculated Properties
JChem
Acid pKa
3.5996547
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.87226284
LogD (pH = 7.4)
-2.319734
Log P
1.0234313
Molar Refractivity
34.1998
Polarizability
12.384796
Polar Surface Area
103.54
Rotatable Bonds
1
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
References
Bioactivity
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