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CBMicro_033592,Oprea1_072876,STK325032,ZINC00496902,BIM-0033564.P001,

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摘 要:CBMicro_033592,Oprea1_072876,STK325032,ZINC00496902,BIM-0033564.P001, 5-[(4-chloro-2-methylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole,Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)COC3=C(C=C(C=C3)Cl)C,InChI: InChI=1/C17H15ClN2O2/c1-11-3-5-13(6-
[Synonyms]
CBMicro_033592
Oprea1_072876
STK325032
ZINC00496902
BIM-0033564.P001

[Structure]
CBMicro_033592,Oprea1_072876,STK325032,ZINC00496902,BIM-0033564.P001,

[ Properties Computed from Structure]
Molecular Weight314.7662 [g/mol]
Molecular FormulaC17H15ClN2O2
XLogP5.1
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass314.082205
MonoIsotopic Mass314.082205
Topological Polar Surface Area48.2
Heavy Atom Count22
Formal Charge0
Complexity350
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: 5-[(4-chloro-2-methylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)COC3=C(C=C(C=C3)Cl)C
InChI: InChI=1/C17H15ClN2O2/c1-11-3-5-13(6-4-11)17-19-16(22-20-17)10-21-15-8-7-
14(18)9-12(15)2/h3-9H,10H2,1-2H3

 
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