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338772-90-0 | 4-{2-[(4-nitrophenyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}benzoic acid
CAS No: 338772-90-0 Catalog No: AG00IXRP MDL No:MFCD00664199
Product Description
Catalog Number:
AG00IXRP
Chemical Name:
4-{2-[(4-nitrophenyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}benzoic acid
CAS Number:
338772-90-0
Molecular Formula:
C16H13N3O4S
Molecular Weight:
343.3571
MDL Number:
MFCD00664199
IUPAC Name:
4-[2-(4-nitrophenyl)sulfanyl-4,5-dihydroimidazol-1-yl]benzoic acid
InChI:
InChI=1S/C16H13N3O4S/c20-15(21)11-1-3-12(4-2-11)18-10-9-17-16(18)24-14-7-5-13(6-8-14)19(22)23/h1-8H,9-10H2,(H,20,21)
InChI Key:
FNWITLQUCSMCIF-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)N1CCN=C1Sc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.063g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.357g/mol
Monoisotopic Mass:
343.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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