Molecule

ID:115186

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃O₄
Molecular Mass
297.26554
Exact Mass
297.07495585
Charge
0
InChI
InChI=1S/C15H11N3O4/c16-13-11-3-1-2-4-12(11)22-14(13)15(19)17-9-5-7-10(8-6-9)18(20)21/h1-8H,16H2,(H,17,19)
InChIKey
LSIBMQYEKZVDLU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
Isomeric Smiles
c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
9.73922
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9052896
LogD (pH = 7.4)
2.9034283
Log P
2.9053135
Molar Refractivity
82.3352
Polarizability
30.331646
Polar Surface Area
114.08
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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