Molecule

ID:33979

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃N₃O₃
Molecular Mass
331.32482
Exact Mass
331.09569129
Charge
0
InChI
InChI=1S/C19H13N3O3/c20-13-14-12-16(22(23)24)8-11-19(14)21-15-6-9-18(10-7-15)25-17-4-2-1-3-5-17/h1-12,21H
InChIKey
UUUDRVZQOIBAER-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccc(cc1)Oc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ccc(Oc3ccccc3)cc2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
17.156597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.709539
LogD (pH = 7.4)
4.709539
Log P
4.709539
Molar Refractivity
93.8313
Polarizability
35.07196
Polar Surface Area
90.87
Rotatable Bonds
5
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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