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STOCK1S-17691,ZINC00495025, (E)-4,4,4-trichloro-1-(2,4-dichlorophenyl)

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摘 要:STOCK1S-17691,ZINC00495025, (E)-4,4,4-trichloro-1-(2,4-dichlorophenyl)but-2-en-1-one,Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)C=CC(Cl)(Cl)Cl,Isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)\C=C\C(Cl)(Cl)Cl,InChI: InChI=1/C10H5Cl5O/c11-6-1-2-7(8(12)5-6)9(16
[Synonyms]
STOCK1S-17691
ZINC00495025

[Structure]
STOCK1S-17691,ZINC00495025, (E)-4,4,4-trichloro-1-(2,4-dichlorophenyl)

[ Properties Computed from Structure]
Molecular Weight318.4111 [g/mol]
Molecular FormulaC10H5Cl5O
XLogP4.8
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count2
Exact Mass317.875353
MonoIsotopic Mass315.878303
Topological Polar Surface Area17.1
Heavy Atom Count16
Formal Charge0
Complexity283
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: (E)-4,4,4-trichloro-1-(2,4-dichlorophenyl)but-2-en-1-one
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)C=CC(Cl)(Cl)Cl
Isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)\C=C\C(Cl)(Cl)Cl
InChI: InChI=1/C10H5Cl5O/c11-6-1-2-7(8(12)5-6)9(16)3-4-10(13,14)15/h1-5H/b4-3+

 
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