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ZINC00935638 (2S)-2-(4-chloro-3,,5-dimethylphenoxy)-N-(2-methoxy-5-nit

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摘 要:ZINC00935638 (2S)-2-(4-chloro-3,,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide,Canonical SMILES: CC1=CC(=CC(=C1Cl)C)OC(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC,Isomeric SMILES: CC1=CC(=CC(=C1Cl)C)O[C@@H](C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
[Synonyms]
ZINC00935638
[Structure]
ZINC00935638 (2S)-2-(4-chloro-3,,5-dimethylphenoxy)-N-(2-methoxy-5-nit

[ Properties Computed from Structure]
Molecular Weight378.80686 [g/mol]
Molecular FormulaC18H19ClN2O5
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass378.098249
MonoIsotopic Mass378.098249
Topological Polar Surface Area90.7
Heavy Atom Count26
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-(4-chloro-3,
5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
Canonical SMILES: CC1=CC(=CC(=C1Cl)C)OC(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
Isomeric SMILES: CC1=CC(=CC(=C1Cl)C)O[C@@H](C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI: InChI=1/C18H19ClN2O5/c1-10-7-14(8-11(2)17(10)19)26-12(3)18(22)20-15-9-13
(21(23)24)5-6-16(15)25-4/h5-9,12H,1-4H3,(H,20,22)/t12-/m0/s1/f/h20H

 
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