Molecule

ID:33960

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c14-10-11-9-12(17(18)19)1-2-13(11)15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8H2
InChIKey
HXUJKWJAKUOSAE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCCN1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCN1CCOCC1)[O-]
Calculated Properties
JChem
Acid pKa
13.44773
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.3390997
LogD (pH = 7.4)
1.0206333
Log P
1.0422484
Molar Refractivity
76.3917
Polarizability
27.743334
Polar Surface Area
94.11
Rotatable Bonds
5
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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