Molecule

ID:35140

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₂
Molecular Mass
254.2441
Exact Mass
254.08037558
Charge
0
InChI
InChI=1S/C13H10N4O2/c14-13-11-8-10(17(18)19)6-7-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H2,14,15)
InChIKey
INDGFGKXFJXUMW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c(N)nn2c1ccccc1
Isomeric Smiles
n1n(c2c(c1N)cc([N+](=O)[O-])cc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.486567
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7833457
LogD (pH = 7.4)
2.7834566
Log P
2.783458
Molar Refractivity
73.086
Polarizability
27.901886
Polar Surface Area
89.66
Rotatable Bonds
2
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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