Molecule

ID:16584

General Information
Structure
MolImage
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)CCc1n[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c(=O)[nH]n1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7755713
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.767503
LogD (pH = 7.4)
-4.4447184
Log P
-1.0398093
Molar Refractivity
39.4049
Polarizability
15.0385
Polar Surface Area
107.86
Rotatable Bonds
3
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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