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ZINC00183285,ZINC00183290, [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-nit

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摘 要:ZINC00183285,ZINC00183290, [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-nitrophenyl)methanone,Canonical SMILES: CC1CN(CC(O1)C)C(=O)C2=CC(=CC=C2)[N+](=O)[O-],Isomeric SMILES: C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=CC(=CC=C2)[N+](=O)[O-],InChI: InChI=1/C13H16N2O4/
[Synonyms]
ZINC00183285
ZINC00183290

[Structure]
ZINC00183285,ZINC00183290, [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-nit

[ Properties Computed from Structure]
Molecular Weight264.27714 [g/mol]
Molecular FormulaC13H16N2O4
XLogP2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass264.111007
MonoIsotopic Mass264.111007
Topological Polar Surface Area72.7
Heavy Atom Count19
Formal Charge0
Complexity345
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-nitrophenyl)methanone
Canonical SMILES: CC1CN(CC(O1)C)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
Isomeric SMILES: C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1/C13H16N2O4/c1-9-7-14(8-10(2)19-9)13(16)11-4-3-5-12(6-11)15(17)
18/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

 
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