Molecule

ID:79119

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClN₃O₃
Molecular Mass
251.62594
Exact Mass
251.00976875
Charge
0
InChI
InChI=1S/C10H6ClN3O3/c11-10-8(2-1-5-12-10)17-9-4-3-7(6-13-9)14(15)16/h1-6H
InChIKey
JROXDVIQEAWJMJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncccc1Oc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(nc1)Oc1c(nccc1)Cl)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3968415
LogD (pH = 7.4)
2.3968515
Log P
2.3968518
Molar Refractivity
61.4893
Polarizability
22.804802
Polar Surface Area
80.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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