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1220230-57-8 | 1(2H)-Isoquinolinone, 6-bromo-4-mercapto-
CAS No: 1220230-57-8 Catalog No: AG0016NO MDL No:
Product Description
Catalog Number:
AG0016NO
Chemical Name:
1(2H)-Isoquinolinone, 6-bromo-4-mercapto-
CAS Number:
1220230-57-8
Molecular Formula:
C9H6BrNOS
Molecular Weight:
256.1190
IUPAC Name:
6-bromo-4-sulfanyl-2H-isoquinolin-1-one
InChI:
InChI=1S/C9H6BrNOS/c10-5-1-2-6-7(3-5)8(13)4-11-9(6)12/h1-4,13H,(H,11,12)
InChI Key:
IUBJAFOWHPJGQK-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)c(S)c[nH]c2=O
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.935g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.117g/mol
Monoisotopic Mass:
254.935g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
30.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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