Molecule

ID:33955

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h3-4,6,11,14H,1-2,5,8H2
InChIKey
RBERTEQASNFUIR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCC1CCCO1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCC2OCCC2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.557061
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6606934
LogD (pH = 7.4)
1.6606933
Log P
1.6606934
Molar Refractivity
67.5528
Polarizability
24.383696
Polar Surface Area
90.87
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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