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Home > Imidazoles > 84446-11-7
84446-11-7 | 11-((1-Imidazolyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one 1-oxide
CAS No: 84446-11-7 Catalog No: AG0055NN MDL No:
Product Description
Catalog Number:
AG0055NN
Chemical Name:
11-((1-Imidazolyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one 1-oxide
CAS Number:
84446-11-7
Molecular Formula:
C17H13N5O3
Molecular Weight:
335.3168
IUPAC Name:
11-(2-imidazol-1-ylacetyl)-1-oxido-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one
InChI:
InChI=1S/C17H13N5O3/c23-15(10-20-9-7-18-11-20)22-14-6-2-1-4-12(14)16(24)19-13-5-3-8-21(25)17(13)22/h1-9,11H,10H2,(H,19,24)
InChI Key:
DATHZPOIOJADDY-UHFFFAOYSA-N
SMILES:
O=C(n1c2ccccc2c(=O)[nH]c2c1[n+]([O-])ccc2)Cn1ccnc1
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.102g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.323g/mol
Monoisotopic Mass:
335.102g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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