Molecule

ID:41440

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₅
Molecular Mass
237.16898
Exact Mass
237.03857034
Charge
0
InChI
InChI=1S/C9H7N3O5/c10-8(13)4-11-6-3-5(12(15)16)1-2-7(6)17-9(11)14/h1-3H,4H2,(H2,10,13)
InChIKey
XJXYMIGVSHJOCY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1c(=O)oc2c1cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1c(cc2c(c1)oc(=O)n2CC(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.30376
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19328243
LogD (pH = 7.4)
-0.19328238
Log P
-0.19328243
Molar Refractivity
54.6116
Polarizability
20.313576
Polar Surface Area
118.45
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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