Molecule

ID:33956

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₂
Molecular Mass
254.2441
Exact Mass
254.08037558
Charge
0
InChI
InChI=1S/C13H10N4O2/c14-7-11-6-12(17(18)19)3-4-13(11)16-9-10-2-1-5-15-8-10/h1-6,8,16H,9H2
InChIKey
FUPNRVCRPRAGGD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCc1cccnc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCc2cnccc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.45838
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.676276
LogD (pH = 7.4)
1.7478899
Log P
1.7489051
Molar Refractivity
71.7538
Polarizability
25.709303
Polar Surface Area
94.53
Rotatable Bonds
4
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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