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ZINC00178241 methyl N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino

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摘 要:ZINC00178241 methyl N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamate,Canonical SMILES: COC(=O)NN=CC1=CC2=C(C=C1Cl)OCO2,InChI: InChI=1/C10H9ClN2O4/c1-15-10(14)13-12-4-6-2-8-9(3-7(6)11)17-5-16-8/h2-,4H,5H2,1H3,(H,13,14)/f/h13H,Molecular Wei
[Synonyms]
ZINC00178241
[Structure]
ZINC00178241 methyl N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino

[ Properties Computed from Structure]
Molecular Weight256.64246 [g/mol]
Molecular FormulaC10H9ClN2O4
XLogP2.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count2
Exact Mass256.025084
MonoIsotopic Mass256.025084
Topological Polar Surface Area69.2
Heavy Atom Count17
Formal Charge0
Complexity313
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamate
Canonical SMILES: COC(=O)NN=CC1=CC2=C(C=C1Cl)OCO2
InChI: InChI=1/C10H9ClN2O4/c1-15-10(14)13-12-4-6-2-8-9(3-7(6)11)17-5-16-8/h2-
4H,5H2,1H3,(H,13,14)/f/h13H

 
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