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114853-42-8 | 4H-Benz[g]imidazo[1,2,3-ij]pteridin-3-ium,1,2,5,6-tetrahydro-4,6-dioxo-, chloride
CAS No: 114853-42-8 Catalog No: AG00HCX5 MDL No:MFCD25948723
Product Description
Catalog Number:
AG00HCX5
Chemical Name:
4H-Benz[g]imidazo[1,2,3-ij]pteridin-3-ium,1,2,5,6-tetrahydro-4,6-dioxo-, chloride
CAS Number:
114853-42-8
Molecular Formula:
C12H9ClN4O2
Molecular Weight:
276.6785
MDL Number:
MFCD25948723
IUPAC Name:
8,11,13-triaza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8-pentaene-10,12-dione;chloride
InChI:
InChI=1S/C12H8N4O2.ClH/c17-10-9-11-15(5-6-16(11)12(18)14-10)8-4-2-1-3-7(8)13-9;/h1-4H,5-6H2;1H
InChI Key:
UKQDCOMWRMLNKZ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)n2c3c1nc1ccccc1[n+]3CC2.[Cl-]
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.041g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.68g/mol
Monoisotopic Mass:
276.041g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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