Molecule

ID:45208

General Information
Structure
MolImage
Molecular Formula
C₇H₃N₃O₂
Molecular Mass
161.11762
Exact Mass
161.02252635
Charge
0
InChI
InChI=1S/C7H3N3O2/c8-4-5-1-2-6(9-11)7(3-5)10-12/h1-3H
InChIKey
LADGBQYIOVAFJN-UHFFFAOYSA-N
Canonic Smiles
O=Nc1cc(C#N)ccc1N=O
Isomeric Smiles
c1(c(N=O)ccc(C#N)c1)N=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9847581
LogD (pH = 7.4)
1.9847581
Log P
1.9847581
Molar Refractivity
42.9264
Polarizability
14.279875
Polar Surface Area
82.65
Rotatable Bonds
2
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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