Molecule

ID:6298

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
InChIKey
IPIYADCDDIUVPS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1n[nH]cc1
Isomeric Smiles
[N+](=O)(c1ccc(c2n[nH]cc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
14.675535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2503707
LogD (pH = 7.4)
2.2504883
Log P
2.2504897
Molar Refractivity
50.8301
Polarizability
19.939545
Polar Surface Area
71.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.27
LOG S
-2.03
Solubility (Water)
1.75e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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