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ZINC00932338,ASN 04455639, 2-[1-(3,,4-dimethoxyphenyl)tetrazol-5-yl]su

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摘 要:ZINC00932338,ASN 04455639, 2-[1-(3,,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone,Canonical SMILES: CCOC1=CC=C(C=C1)C(=O)CSC2=NN=NN2C3=CC(=C(C=C3)OC)OC,InChI: InChI=1/C19H20N4O4S/c1-4-27-15-8-5-13(6-9-15)16(24)12-28-19-20-21-22-
[Synonyms]
ZINC00932338
ASN 04455639

[Structure]
ZINC00932338,ASN 04455639, 2-[1-(3,,4-dimethoxyphenyl)tetrazol-5-yl]su

[ Properties Computed from Structure]
Molecular Weight400.4515 [g/mol]
Molecular FormulaC19H20N4O4S
XLogP2.3
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass400.120526
MonoIsotopic Mass400.120526
Topological Polar Surface Area88.4
Heavy Atom Count28
Formal Charge0
Complexity493
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: 2-[1-(3,
4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
Canonical SMILES: CCOC1=CC=C(C=C1)C(=O)CSC2=NN=NN2C3=CC(=C(C=C3)OC)OC
InChI: InChI=1/C19H20N4O4S/c1-4-27-15-8-5-13(6-9-15)16(24)12-28-19-20-21-22-23
(19)14-7-10-17(25-2)18(11-14)26-3/h5-11H,4,12H2,1-3H3

 
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