Molecule

ID:33660

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
XIXBNMMGKJHUJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1([N+](=O)[O-])c(nn(c1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.6257339
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.685997
LogD (pH = 7.4)
-3.5431976
Log P
-0.04955646
Molar Refractivity
51.958
Polarizability
15.256504
Polar Surface Area
98.26
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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