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[4-[[[(2R)-2,3-dihydro-1,,4-benzodioxine-2-carbonyl]hydrazinylidene]m

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摘 要: [4-[[[(2R)-2,3-dihydro-1,,4-benzodioxine-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate,Canonical SMILES: C1C(OC2=CC=CC=C2O1)C(=O)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CC=C4,Isomeric SMILES: C1[C@@H](OC2=CC=CC=C2O1)C(=O)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CC=C4
[Synonyms]

[Structure]
 [4-[[[(2R)-2,3-dihydro-1,,4-benzodioxine-2-carbonyl]hydrazinylidene]m

[ Properties Computed from Structure]
Molecular Weight402.39942 [g/mol]
Molecular FormulaC23H18N2O5
XLogP5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass402.121572
MonoIsotopic Mass402.121572
Topological Polar Surface Area86.2
Heavy Atom Count30
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [4-[[[(2R)-2,3-dihydro-1,
4-benzodioxine-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
Canonical SMILES: C1C(OC2=CC=CC=C2O1)C(=O)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CC=C4
Isomeric SMILES: C1[C@@H](OC2=CC=CC=C2O1)C(=O)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1/C23H18N2O5/c26-22(21-15-28-19-8-4-5-9-20(19)30-21)25-24-14-16-
10-12-18(13-11-16)29-23(27)17-6-2-1-3-7-17/h1-14,21H,15H2,(H,25,
26)/t21-/m1/s1/f/h25H

 
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