Molecule
ID:122034
General Information
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
InChIKey
FTUSGQKLNKHJQS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc([nH]c1=O)O
Isomeric Smiles
[nH]1c(=O)c(nnc1O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7329435
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.4202833
LogD (pH = 7.4)
-4.8074923
Log P
-0.6176052
Molar Refractivity
39.9266
Polarizability
15.000528
Polar Surface Area
111.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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