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1588440-86-1 | 3(2H)-Isoquinolinone, 4-amino-1,4-dihydro-, hydrobromide (1:2)
CAS No: 1588440-86-1 Catalog No: AG001QX4 MDL No:
Product Description
Catalog Number:
AG001QX4
Chemical Name:
3(2H)-Isoquinolinone, 4-amino-1,4-dihydro-, hydrobromide (1:2)
CAS Number:
1588440-86-1
Molecular Formula:
C9H12Br2N2O
Molecular Weight:
324.0124
IUPAC Name:
4-amino-2,4-dihydro-1H-isoquinolin-3-one;dihydrobromide
InChI:
InChI=1S/C9H10N2O.2BrH/c10-8-7-4-2-1-3-6(7)5-11-9(8)12;;/h1-4,8H,5,10H2,(H,11,12);2*1H
InChI Key:
QJHJGMQVUPWVFE-UHFFFAOYSA-N
SMILES:
O=C1NCc2c(C1N)cccc2.Br.Br
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.93g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
324.016g/mol
Monoisotopic Mass:
321.932g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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