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ZINC01392595,10N-036, N-(phenanthren-9-ylcarbamothioyl)benzamide,Canon

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摘 要:ZINC01392595,10N-036, N-(phenanthren-9-ylcarbamothioyl)benzamide,Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC3=CC=CC=C3C4=CC=CC=C42,InChI: InChI=1/C22H16N2OS/c25-21(15-8-2-1-3-9-15)24-22(26)23-20-14-16-10-4-5-,11-17(16)18-12-6-7-13-19(18)20/h1-14
[Synonyms]
ZINC01392595
10N-036

[Structure]
ZINC01392595,10N-036, N-(phenanthren-9-ylcarbamothioyl)benzamide,Canon

[ Properties Computed from Structure]
Molecular Weight356.44024 [g/mol]
Molecular FormulaC22H16N2OS
XLogP5.7
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count5
Exact Mass356.098334
MonoIsotopic Mass356.098334
Topological Polar Surface Area41.1
Heavy Atom Count26
Formal Charge0
Complexity516
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-(phenanthren-9-ylcarbamothioyl)benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC3=CC=CC=C3C4=CC=CC=C42
InChI: InChI=1/C22H16N2OS/c25-21(15-8-2-1-3-9-15)24-22(26)23-20-14-16-10-4-5-
11-17(16)18-12-6-7-13-19(18)20/h1-14H,(H2,23,24,25,26)/f/h23-24H

 
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