Molecule

ID:59358

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₄
Molecular Mass
197.14818
Exact Mass
197.04365572
Charge
0
InChI
InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3
InChIKey
MOOOPNRPJGZXPE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1c(c(c(cc1C)[N+](=O)[O-])N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.721117
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8377094
LogD (pH = 7.4)
2.83769
Log P
2.8377097
Molar Refractivity
50.449
Polarizability
17.148354
Polar Surface Area
117.66
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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