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ASN 02976925 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,,4-tr

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摘 要:ASN 02976925 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,,4-triazol-3-yl]sulfanyl]acetic acid,Canonical SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)O,InChI: InChI=1/C20H20N4O5S2/c25-18(26)14-30-20-22-21-19(24(20)16-4-2-
[Synonyms]
ASN 02976925
[Structure]
ASN 02976925 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,,4-tr

[ Properties Computed from Structure]
Molecular Weight460.5266 [g/mol]
Molecular FormulaC20H20N4O5S2
XLogP3.4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Exact Mass460.087511
MonoIsotopic Mass460.087511
Topological Polar Surface Area115
Heavy Atom Count31
Formal Charge0
Complexity699
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-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,
4-triazol-3-yl]sulfanyl]acetic acid
Canonical SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)O
InChI: InChI=1/C20H20N4O5S2/c25-18(26)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)
15-6-8-17(9-7-15)31(27,28)23-10-12-29-13-11-23/h1-9H,10-14H2,(H,25,
26)/f/h25H

 
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