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                当前地位: 新太阳城网址 » 材料 » 化学物质数据库 » ZINC00449230 N-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]propa

                ZINC00449230 N-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]propa

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                太阳城集团网址大全:ZINC00449230 N-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide,Canonical SMILES: CCC(=O)NC1=NN=C(S1)COC2=CC=C(C=C2)[N+](=O)[O-],InChI: InChI=1/C12H12N4O4S/c1-2-10(17)13-12-15-14-11(21-12)7-20-9-5-3-8(4-6-9),16(18)19/h3-6H,2,7H2,1H3,(H,1
                [Synonyms]
                ZINC00449230
                [Structure]
                ZINC00449230 N-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]propa

                [ Properties Computed from Structure]
                Molecular Weight308.31308 [g/mol]
                Molecular FormulaC12H12N4O4S
                XLogP2.3
                H-Bond Donor1
                H-Bond Acceptor6
                Rotatable Bond Count5
                Tautomer Count3
                Exact Mass308.057926
                MonoIsotopic Mass308.057926
                Topological Polar Surface Area107
                Heavy Atom Count21
                Formal Charge0
                Complexity371
                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: N-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
                Canonical SMILES: CCC(=O)NC1=NN=C(S1)COC2=CC=C(C=C2)[N+](=O)[O-]
                InChI: InChI=1/C12H12N4O4S/c1-2-10(17)13-12-15-14-11(21-12)7-20-9-5-3-8(4-6-9)
                16(18)19/h3-6H,2,7H2,1H3,(H,13,15,17)/f/h13H

                 
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