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823225-86-1 | 2H-1,5-Benzodioxepin-6-carboxylic acid, 8-(cyanomethyl)-3,4-dihydro-
CAS No: 823225-86-1 Catalog No: AG005EGB MDL No:
Product Description
Catalog Number:
AG005EGB
Chemical Name:
2H-1,5-Benzodioxepin-6-carboxylic acid, 8-(cyanomethyl)-3,4-dihydro-
CAS Number:
823225-86-1
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
IUPAC Name:
8-(cyanomethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
InChI:
InChI=1S/C12H11NO4/c13-3-2-8-6-9(12(14)15)11-10(7-8)16-4-1-5-17-11/h6-7H,1-2,4-5H2,(H,14,15)
InChI Key:
UPCGNKAGYRNVGH-UHFFFAOYSA-N
SMILES:
N#CCc1cc2OCCCOc2c(c1)C(=O)O
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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