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ZINC00932418,ASN 04455967, N-(3-acetylphenyl)-2-[1-(1,,3-benzodioxol-5

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摘 要:ZINC00932418,ASN 04455967, N-(3-acetylphenyl)-2-[1-(1,,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide,Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=NN2C3=CC4=C(C=C3)OCO4,InChI: InChI=1/C18H15N5O4S/c1-11(24)12-3-2-4-13(7-12)19-17(25)9-28-18-2
[Synonyms]
ZINC00932418
ASN 04455967

[Structure]
ZINC00932418,ASN 04455967, N-(3-acetylphenyl)-2-[1-(1,,3-benzodioxol-5

[ Properties Computed from Structure]
Molecular Weight397.4078 [g/mol]
Molecular FormulaC18H15N5O4S
XLogP1.4
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count4
Exact Mass397.084475
MonoIsotopic Mass397.084475
Topological Polar Surface Area108
Heavy Atom Count28
Formal Charge0
Complexity582
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-(3-acetylphenyl)-2-[1-(1,
3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=NN2C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C18H15N5O4S/c1-11(24)12-3-2-4-13(7-12)19-17(25)9-28-18-20-21-22-
23(18)14-5-6-15-16(8-14)27-10-26-15/h2-8H,9-10H2,1H3,(H,19,25)/f/h19H

 
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