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ZINC00935402 tert-butyl,(2Z)-2-[3-[(2-chloroacetyl)amino]isoindol-1-yl

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摘 要:ZINC00935402 tert-butyl,(2Z)-2-[3-[(2-chloroacetyl)amino]isoindol-1-ylidene]-3-oxobutanoate,Canonical SMILES: CC(=O)C(=C1C2=CC=CC=C2C(=N1)NC(=O)CCl)C(=O)OC(C)(C)C,Isomeric SMILES: CC(=O)/C(=C/1\C2=CC=CC=C2C(=N1)NC(=O)CCl)/C(=O)OC(C)(C)C,InChI: InChI=
[Synonyms]
ZINC00935402
[Structure]
ZINC00935402 tert-butyl,(2Z)-2-[3-[(2-chloroacetyl)amino]isoindol-1-yl

[ Properties Computed from Structure]
Molecular Weight362.80746 [g/mol]
Molecular FormulaC18H19ClN2O4
XLogP3.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count11
Exact Mass362.103335
MonoIsotopic Mass362.103335
Topological Polar Surface Area84.8
Heavy Atom Count25
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: tert-butyl
(2Z)-2-[3-[(2-chloroacetyl)amino]isoindol-1-ylidene]-3-oxobutanoate
Canonical SMILES: CC(=O)C(=C1C2=CC=CC=C2C(=N1)NC(=O)CCl)C(=O)OC(C)(C)C
Isomeric SMILES: CC(=O)/C(=C/1\C2=CC=CC=C2C(=N1)NC(=O)CCl)/C(=O)OC(C)(C)C
InChI: InChI=1/C18H19ClN2O4/c1-10(22)14(17(24)25-18(2,
3)4)15-11-7-5-6-8-12(11)16(21-15)20-13(23)9-19/h5-8H,9H2,1-4H3,(H,20,21,
23)/b15-14-/f/h20H

 
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