Molecule

ID:35195

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₃
Molecular Mass
217.18088
Exact Mass
217.0487411
Charge
0
InChI
InChI=1S/C10H7N3O3/c14-6-8-5-11-12-10(8)7-2-1-3-9(4-7)13(15)16/h1-6H,(H,11,12)
InChIKey
DNSRMBHWRSZMRZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c2c(c[nH]n2)C=O)ccc1)[O-]
Calculated Properties
JChem
Acid pKa
12.667019
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9629587
LogD (pH = 7.4)
1.9629893
Log P
1.9629921
Molar Refractivity
58.4183
Polarizability
21.859278
Polar Surface Area
91.57
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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