Molecule

ID:128598

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O₅
Molecular Mass
344.32204
Exact Mass
344.11206963
Charge
0
InChI
InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2
InChIKey
AUEOHSUMWXAPBX-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1nc(nc2c1cccc2)c1ccc(o1)[N+](=O)[O-])CCO
Isomeric Smiles
O=[N+]([O-])c1oc(c2nc(N(CCO)CCO)c3c(n2)cccc3)cc1
Calculated Properties
JChem
Acid pKa
15.275394
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.2166717
LogD (pH = 7.4)
2.2173908
Log P
2.2173998
Molar Refractivity
100.5072
Polarizability
34.85457
Polar Surface Area
128.44
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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