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ZINC00932386,ASN 04455829, N-(1,,3-benzodioxol-5-ylmethyl)-2-[1-(4-flu

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摘 要:ZINC00932386,ASN 04455829, N-(1,,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl],sulfanylacetamide,Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NN=NN3C4=CC=C(C=C4)F,InChI: InChI=1/C17H14FN5O3S/c18-12-2-4-13(5-3-12)23-17(20-21-22-23
[Synonyms]
ZINC00932386
ASN 04455829

[Structure]
ZINC00932386,ASN 04455829, N-(1,,3-benzodioxol-5-ylmethyl)-2-[1-(4-flu

[ Properties Computed from Structure]
Molecular Weight387.388163 [g/mol]
Molecular FormulaC17H14FN5O3S
XLogP1.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass387.080138
MonoIsotopic Mass387.080138
Topological Polar Surface Area91.2
Heavy Atom Count27
Formal Charge0
Complexity511
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-(1,
3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]
sulfanylacetamide
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NN=NN3C4=CC=C(C=C4)F
InChI: InChI=1/C17H14FN5O3S/c18-12-2-4-13(5-3-12)23-17(20-21-22-23)27-9-16(24)
19-8-11-1-6-14-15(7-11)26-10-25-14/h1-7H,8-10H2,(H,19,24)/f/h19H

 
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