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86499-67-4 | 2H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-
CAS No: 86499-67-4 Catalog No: AG004Q53 MDL No:
Product Description
Catalog Number:
AG004Q53
Chemical Name:
2H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-
CAS Number:
86499-67-4
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
IUPAC Name:
7,8-dimethoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
InChI:
InChI=1S/C12H15NO3/c1-15-10-6-8-4-3-5-12(14)13-9(8)7-11(10)16-2/h6-7H,3-5H2,1-2H3,(H,13,14)
InChI Key:
RBMXJQAHEYFBEP-UHFFFAOYSA-N
SMILES:
COc1cc2NC(=O)CCCc2cc1OC
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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