Molecule

ID:84308

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀Cl₄N₄O₃
Molecular Mass
460.0983
Exact Mass
457.95070092
Charge
0
InChI
InChI=1S/C17H10Cl4N4O3/c1-7-13(15(24-27-7)14-9(18)3-2-4-10(14)19)16(22)25-28-17(26)8-5-11(20)23-12(21)6-8/h2-6H,1H3,(H2,22,25)
InChIKey
YFVZLMWELSHTOT-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)c1cc(nc(c1)Cl)Cl)/N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.3236403
LogD (pH = 7.4)
5.323643
Log P
5.323643
Molar Refractivity
109.443
Polarizability
41.831646
Polar Surface Area
103.6
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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