Molecule

ID:54751

General Information
Structure
Molecular Formula
C₁₁H₁₄N₃O₄P
Molecular Mass
283.220321
Exact Mass
283.07219257
Charge
0
InChI
InChI=1S/C11H11N3.H3O4P/c12-11-8-10(6-7-13-11)14-9-4-2-1-3-5-9;1-5(2,3)4/h1-8H,(H3,12,13,14);(H3,1,2,3,4)
InChIKey
LEWAAQHWNBBZPB-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.Nc1nccc(c1)Nc1ccccc1
Isomeric Smiles
P(=O)(O)(O)O.c1c(nccc1Nc1ccccc1)N
Calculated Properties
JChem
Acid pKa
19.695667
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4723687
LogD (pH = 7.4)
0.5937374
Log P
1.9610307
Molar Refractivity
57.4012
Polarizability
21.309587
Polar Surface Area
50.94
Rotatable Bonds
2
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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