Molecule

ID:22178

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃
Molecular Mass
264.28044
Exact Mass
264.12224039
Charge
0
InChI
InChI=1S/C12H16N4O3/c13-9-1-2-10(11(7-9)16(18)19)15-5-3-8(4-6-15)12(14)17/h1-2,7-8H,3-6,13H2,(H2,14,17)
InChIKey
AQGGOEWNXZYBKK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)N)N
Calculated Properties
JChem
Acid pKa
15.510244
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.44433287
LogD (pH = 7.4)
0.45833445
Log P
0.45851594
Molar Refractivity
72.7158
Polarizability
26.066713
Polar Surface Area
118.17
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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