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ZINC04622095,AN-648/40682633, 5-chloro-2-methoxy-N-[(2-nitrophenyl)car

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摘 要:ZINC04622095,AN-648/40682633, 5-chloro-2-methoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide,Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)NC(=S)NC2=CC=CC=C2[N+](=O)[O-],InChI: InChI=1/C15H12ClN3O4S/c1-23-13-7-6-9(16)8-10(13)14(20)18-15(24)17-11-4-,2-3-5-1
[Synonyms]
ZINC04622095
AN-648/40682633

[Structure]
ZINC04622095,AN-648/40682633, 5-chloro-2-methoxy-N-[(2-nitrophenyl)car

[ Properties Computed from Structure]
Molecular Weight365.79148 [g/mol]
Molecular FormulaC15H12ClN3O4S
XLogP4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count5
Exact Mass365.023704
MonoIsotopic Mass365.023704
Topological Polar Surface Area93.5
Heavy Atom Count24
Formal Charge0
Complexity488
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: 5-chloro-2-methoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1/C15H12ClN3O4S/c1-23-13-7-6-9(16)8-10(13)14(20)18-15(24)17-11-4-
2-3-5-12(11)19(21)22/h2-8H,1H3,(H2,17,18,20,24)/f/h17-18H

 
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