Molecule

ID:22067

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c12-11(16)8-3-5-14(6-4-8)10-2-1-9(7-13-10)15(17)18/h1-2,7-8H,3-6H2,(H2,12,16)
InChIKey
BPQPTXRLVFYMEP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.369522
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.664027
LogD (pH = 7.4)
0.6642245
Log P
0.664227
Molar Refractivity
66.172
Polarizability
24.05612
Polar Surface Area
105.04
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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