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129722-94-7 | 3,5,8(2H)-Isoquinolinetrione, 7-amino-2-methyl-6-(methylthio)-
CAS No: 129722-94-7 Catalog No: AG000TMA MDL No:
Product Description
Catalog Number:
AG000TMA
Chemical Name:
3,5,8(2H)-Isoquinolinetrione, 7-amino-2-methyl-6-(methylthio)-
CAS Number:
129722-94-7
Molecular Formula:
C11H10N2O3S
Molecular Weight:
250.2737
IUPAC Name:
7-amino-2-methyl-6-methylsulfanylisoquinoline-3,5,8-trione
InChI:
InChI=1S/C11H10N2O3S/c1-13-4-6-5(3-7(13)14)10(16)11(17-2)8(12)9(6)15/h3-4H,12H2,1-2H3
InChI Key:
ODKVUEQLYLYTFC-UHFFFAOYSA-N
SMILES:
CSC1=C(N)C(=O)c2c(C1=O)cc(=O)n(c2)C
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.272g/mol
Monoisotopic Mass:
250.041g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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