Molecule

ID:43330

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c15-9-12-6-7-14(17(18)19)13(8-12)16-10-11-4-2-1-3-5-11/h1-8,16H,10H2
InChIKey
XEWDDCRZWDDOQV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)NCc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(NCc2ccccc2)cc(C#N)cc1)[O-]
Calculated Properties
JChem
Acid pKa
13.23181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6165774
LogD (pH = 7.4)
3.616577
Log P
3.6165774
Molar Refractivity
73.9107
Polarizability
26.59174
Polar Surface Area
81.64
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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