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Oprea1_229274,Oprea1_451365,ZINC00932424,ASN 04455997, 2-[1-(1,,3-benz

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摘 要:Oprea1_229274,Oprea1_451365,ZINC00932424,ASN 04455997, 2-[1-(1,,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3-hydroxyphenyl)acetamide,Canonical SMILES: C1OC2=C(O1)C=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=CC(=CC=C4)O,InChI: InChI=1/C16H13N5O4S/c22-12-3-1-2-10(
[Synonyms]
Oprea1_229274
Oprea1_451365
ZINC00932424
ASN 04455997

[Structure]
Oprea1_229274,Oprea1_451365,ZINC00932424,ASN 04455997, 2-[1-(1,,3-benz

[ Properties Computed from Structure]
Molecular Weight371.37052 [g/mol]
Molecular FormulaC16H13N5O4S
XLogP1.2
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count5
Tautomer Count13
Exact Mass371.068825
MonoIsotopic Mass371.068825
Topological Polar Surface Area111
Heavy Atom Count26
Formal Charge0
Complexity501
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-(1,
3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3-hydroxyphenyl)acetamide
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=CC(=CC=C4)O
InChI: InChI=1/C16H13N5O4S/c22-12-3-1-2-10(6-12)17-15(23)8-26-16-18-19-20-21
(16)11-4-5-13-14(7-11)25-9-24-13/h1-7,22H,8-9H2,(H,17,23)/f/h17H

 
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