Molecule

ID:82893

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₄O₄
Molecular Mass
338.31746
Exact Mass
338.10150495
Charge
0
InChI
InChI=1S/C17H14N4O4/c1-11-15(21(25)14-10-6-5-9-13(14)20(11)24)17(23)19-18-16(22)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,22)(H,19,23)
InChIKey
MNWOKDDKWCHFRH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NNC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
Isomeric Smiles
[n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
9.513806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3711045
LogD (pH = 7.4)
0.36819372
Log P
0.3711418
Molar Refractivity
92.8444
Polarizability
34.059685
Polar Surface Area
109.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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