Molecule

ID:33994

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₃
Molecular Mass
274.27526
Exact Mass
274.10659033
Charge
0
InChI
InChI=1S/C13H14N4O3/c14-8-10-7-11(17(19)20)1-2-12(10)16-5-3-9(4-6-16)13(15)18/h1-2,7,9H,3-6H2,(H2,15,18)
InChIKey
NHNYKBVVJHRKCK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCC(CC1)C(=O)N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCC(C(=O)N)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
14.587101
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1435376
LogD (pH = 7.4)
1.1435381
Log P
1.1435381
Molar Refractivity
73.737
Polarizability
26.76071
Polar Surface Area
115.94
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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