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116989-83-4 | Acetic acid, 2-[[4-(4-bromophenyl)-5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 116989-83-4 Catalog No: AG000DH5 MDL No:
Product Description
Catalog Number:
AG000DH5
Chemical Name:
Acetic acid, 2-[[4-(4-bromophenyl)-5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
116989-83-4
Molecular Formula:
C25H16BrClN6O2S
Molecular Weight:
579.8555
IUPAC Name:
2-[[4-(4-bromophenyl)-5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C25H16BrClN6O2S/c26-14-5-8-16(9-6-14)33-21(30-31-25(33)36-13-22(34)35)12-32-20-10-7-15(27)11-17(20)23-24(32)29-19-4-2-1-3-18(19)28-23/h1-11H,12-13H2,(H,34,35)
InChI Key:
BABLAKMJGGAYOR-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nnc(n1c1ccc(cc1)Br)Cn1c2ccc(cc2c2c1nc1ccccc1n2)Cl
Properties
Complexity:
794
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
577.993g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
579.857g/mol
Monoisotopic Mass:
577.993g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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