Molecule

ID:74115

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c16-14-8-4-2-1-3-7(8)11-9(14)5-6-10-12(11)13-18-15(10)17/h5-6,16H,1-4H2
InChIKey
IAQHHOVURYLXBB-UHFFFAOYSA-N
Canonic Smiles
On1c2CCCCc2c2c1ccc1c2no[n+]1[O-]
Isomeric Smiles
n1(c2c(c3no[n+](c3cc2)[O-])c2c1CCCC2)O
Calculated Properties
JChem
Acid pKa
13.503245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2848
LogD (pH = 7.4)
1.2847997
Log P
1.2848
Molar Refractivity
87.2107
Polarizability
25.75514
Polar Surface Area
76.65
Rotatable Bonds
0
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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