Molecule

ID:43887

General Information
Structure
Molecular Formula
C₇H₇N₃O₄
Molecular Mass
197.14818
Exact Mass
197.04365572
Charge
0
InChI
InChI=1S/C7H7N3O4/c1-14-7(11)4-2-3-5(10(12)13)6(8)9-4/h2-3H,1H3,(H2,8,9)
InChIKey
KHLJLFCKRIFGCE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(n1)N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(nc(C(=O)OC)cc1)N)[O-]
Calculated Properties
JChem
Acid pKa
15.749361
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3004146
LogD (pH = 7.4)
1.3004165
Log P
1.3004165
Molar Refractivity
47.893
Polarizability
17.068707
Polar Surface Area
111.03
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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