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STOCK1S-18015,ZINC00495036, 2-chloro-3-(3,3-dichloroprop-2-enyl)-6-met

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摘 要:STOCK1S-18015,ZINC00495036, 2-chloro-3-(3,3-dichloroprop-2-enyl)-6-methoxy-4-methylquinoline,Canonical SMILES: CC1=C2C=C(C=CC2=NC(=C1CC=C(Cl)Cl)Cl)OC,InChI: InChI=1/C14H12Cl3NO/c1-8-10(4-6-13(15)16)14(17)18-12-5-3-9(19-2)7-11(8),12/h3,5-7H,4H2,1-2H3,
[Synonyms]
STOCK1S-18015
ZINC00495036

[Structure]
STOCK1S-18015,ZINC00495036, 2-chloro-3-(3,3-dichloroprop-2-enyl)-6-met

[ Properties Computed from Structure]
Molecular Weight316.61018 [g/mol]
Molecular FormulaC14H12Cl3NO
XLogP4.9
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass314.998447
MonoIsotopic Mass314.998447
Topological Polar Surface Area22.1
Heavy Atom Count19
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-chloro-3-(3,3-dichloroprop-2-enyl)-6-methoxy-4-methylquinoline
Canonical SMILES: CC1=C2C=C(C=CC2=NC(=C1CC=C(Cl)Cl)Cl)OC
InChI: InChI=1/C14H12Cl3NO/c1-8-10(4-6-13(15)16)14(17)18-12-5-3-9(19-2)7-11(8)
12/h3,5-7H,4H2,1-2H3

 
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