Molecule

ID:73069

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅Cl₄N₃O₄
Molecular Mass
479.1414
Exact Mass
476.9816667
Charge
0
InChI
InChI=1S/C18H14Cl4N2O.HNO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
InChIKey
NNGQLSIGRSTLLU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1c(Cl)cccc1Cl.[O-][N+](=O)O
Isomeric Smiles
c1c(cc(c(c1)C(OCc1c(cccc1Cl)Cl)Cn1ccnc1)Cl)Cl.[N+](=O)([O-])O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.4261637
LogD (pH = 7.4)
5.89066
Log P
5.9563684
Molar Refractivity
103.0676
Polarizability
40.015152
Polar Surface Area
27.05
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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