Molecule

ID:105437

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O₅
Molecular Mass
176.12742
Exact Mass
176.04332137
Charge
0
InChI
InChI=1S/C5H6N2O4.H2O/c6-4(5(9)10)2-1-3(8)7-11-2;/h1,4H,6H2,(H,7,8)(H,9,10);1H2
InChIKey
QVKQQLYSTODTJN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1onc(c1)O)N.O
Isomeric Smiles
O.NC(C(=O)O)c1cc(O)no1
Calculated Properties
JChem
Acid pKa
1.0035734
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.076398
LogD (pH = 7.4)
-4.668461
Log P
-2.890777
Molar Refractivity
33.9752
Polarizability
12.902424
Polar Surface Area
109.58
Rotatable Bonds
2
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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