Molecule

ID:41858

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₂
Molecular Mass
201.18148
Exact Mass
201.05382648
Charge
0
InChI
InChI=1S/C10H7N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-4,9H,5H2
InChIKey
ZDSSWGOAKPAKBU-UHFFFAOYSA-N
Canonic Smiles
N#CC(Cc1ccc(cc1)[N+](=O)[O-])C#N
Isomeric Smiles
c1(ccc(CC(C#N)C#N)cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.496983
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.845694
LogD (pH = 7.4)
1.8133004
Log P
1.8461236
Molar Refractivity
53.5416
Polarizability
19.288874
Polar Surface Area
93.4
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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