Molecule

ID:121603

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
InChIKey
MCTUAJONAXPWLC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)nn(c1C(=O)O)C
Isomeric Smiles
c1(c(n(nc1C)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4312427
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.008014
LogD (pH = 7.4)
-3.3448675
Log P
0.050044265
Molar Refractivity
53.0071
Polarizability
15.174083
Polar Surface Area
98.26
Rotatable Bonds
2
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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