Molecule

ID:73070

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆Cl₃N₃O₄
Molecular Mass
444.69634
Exact Mass
443.02063905
Charge
0
InChI
InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
InChIKey
DDXORDQKGIZAME-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
Isomeric Smiles
c1c(cc(c(c1)C(Cn1ccnc1)OCc1ccc(cc1)Cl)Cl)Cl.[N+](=O)([O-])O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8221188
LogD (pH = 7.4)
5.286615
Log P
5.3523235
Molar Refractivity
98.2628
Polarizability
38.087494
Polar Surface Area
27.05
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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