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87587-57-3 | 3H-Azepine-5-carboxylic acid, 2,4-dimethoxy-, methyl ester
CAS No: 87587-57-3 Catalog No: AG004ILA MDL No:
Product Description
Catalog Number:
AG004ILA
Chemical Name:
3H-Azepine-5-carboxylic acid, 2,4-dimethoxy-, methyl ester
CAS Number:
87587-57-3
Molecular Formula:
C10H13NO4
Molecular Weight:
211.2145
IUPAC Name:
methyl 2,4-dimethoxy-3H-azepine-5-carboxylate
InChI:
InChI=1S/C10H13NO4/c1-13-8-6-9(14-2)11-5-4-7(8)10(12)15-3/h4-5H,6H2,1-3H3
InChI Key:
WYBMMWRHYPPVRV-UHFFFAOYSA-N
SMILES:
COC1=NC=CC(=C(C1)OC)C(=O)OC
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.084g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.217g/mol
Monoisotopic Mass:
211.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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