Molecule

ID:30139

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄
Molecular Mass
213.19064
Exact Mass
213.07495585
Charge
0
InChI
InChI=1S/C8H11N3O4/c1-11(2)3-4-5(7(13)14)9-8(15)10-6(4)12/h3H2,1-2H3,(H,13,14)(H2,9,10,12,15)
InChIKey
RGQSUXJZSSRCST-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1c(=O)[nH]c(=O)[nH]c1C(=O)O)C
Isomeric Smiles
c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN(C)C
Calculated Properties
JChem
Acid pKa
2.9188802
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.135713
LogD (pH = 7.4)
-4.1625767
Log P
-4.135862
Molar Refractivity
51.1332
Polarizability
19.138435
Polar Surface Area
98.74
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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