Molecule

ID:33957

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃O₄
Molecular Mass
297.26554
Exact Mass
297.07495585
Charge
0
InChI
InChI=1S/C15H11N3O4/c16-7-11-6-12(18(19)20)2-3-13(11)17-8-10-1-4-14-15(5-10)22-9-21-14/h1-6,17H,8-9H2
InChIKey
LTXFNSHURXROKB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCc1ccc2c(c1)OCO2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCc2cc3c(OCO3)cc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.543841
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.5898108
LogD (pH = 7.4)
2.5898108
Log P
2.5898108
Molar Refractivity
79.6776
Polarizability
29.108765
Polar Surface Area
100.1
Rotatable Bonds
4
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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