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MLS000567481,SMR000174229,Benzoic acid 2,4-dibromo-6-[(5-methyl-2H-pyr

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摘 要:MLS000567481,SMR000174229,Benzoic acid 2,4-dibromo-6-[(5-methyl-2H-pyrazole-3-carbonyl)-hydrazonomethyl]-phenyl ester, [2,,4-dibromo-6-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl],phenyl] benzoate,Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC
[Synonyms]
MLS000567481
SMR000174229
Benzoic acid 2,4-dibromo-6-[(5-methyl-2H-pyrazole-3-carbonyl)-hydrazonomethyl]-phenyl ester

[Structure]
MLS000567481,SMR000174229,Benzoic acid 2,4-dibromo-6-[(5-methyl-2H-pyr

[ Properties Computed from Structure]
Molecular Weight506.14746 [g/mol]
Molecular FormulaC19H14Br2N4O3
XLogP6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count5
Exact Mass505.941219
MonoIsotopic Mass503.943266
Topological Polar Surface Area96.4
Heavy Atom Count28
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2,
4-dibromo-6-[[(5-methyl1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]
phenyl] benzoate
Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC2=CC(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br
InChI: InChI=1/C19H14Br2N4O3/c1-11-7-16(24-23-11)18(26)25-22-10-13-8-14(20)9-15
(21)17(13)28-19(27)12-5-3-2-4-6-12/h2-10H,1H3,(H,23,24)(H,25,26)/f/h23,
25H

 
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