Molecule

ID:2768

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₅O₂
Molecular Mass
205.17348
Exact Mass
205.05997449
Charge
0
InChI
InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)
InChIKey
GFYAZUABYOOPCN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1nn(c2)C(=N)N
Isomeric Smiles
n1n(cc2cccc(c12)[N+](=O)[O-])C(=N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6375734
LogD (pH = 7.4)
-0.54804814
Log P
0.7063662
Molar Refractivity
74.3043
Polarizability
20.24862
Polar Surface Area
113.51
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-2.52
Solubility (Water)
6.22e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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