Molecule

ID:125367

General Information
Structure
MolImage
Molecular Formula
C₉H₅N₃O₂
Molecular Mass
187.1549
Exact Mass
187.03817642
Charge
0
InChI
InChI=1S/C9H5N3O2/c10-12-11-7-5-6-3-1-2-4-8(6)14-9(7)13/h1-5H
InChIKey
CYWSDGUZWKUALI-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1cc2ccccc2oc1=O
Isomeric Smiles
O=c1c(N=[N+]=[N-])cc2ccccc2o1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7125349
LogD (pH = 7.4)
1.7125349
Log P
1.8265805
Molar Refractivity
49.8085
Polarizability
17.994175
Polar Surface Area
55.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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