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1167056-01-0 | 1(2H)-Isoquinolinone, 3,4-dihydro-7,8-dihydroxy-
CAS No: 1167056-01-0 Catalog No: AG000D2Q MDL No:
Product Description
Catalog Number:
AG000D2Q
Chemical Name:
1(2H)-Isoquinolinone, 3,4-dihydro-7,8-dihydroxy-
CAS Number:
1167056-01-0
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
IUPAC Name:
7,8-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
InChI:
InChI=1S/C9H9NO3/c11-6-2-1-5-3-4-10-9(13)7(5)8(6)12/h1-2,11-12H,3-4H2,(H,10,13)
InChI Key:
DKGCEFYGKVUVLX-UHFFFAOYSA-N
SMILES:
O=C1NCCc2c1c(O)c(cc2)O
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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