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17870-94-9 | 1H-Azepine-1-carboxylic acid, methyl ester
CAS No: 17870-94-9 Catalog No: AG00268X MDL No:
Product Description
Catalog Number:
AG00268X
Chemical Name:
1H-Azepine-1-carboxylic acid, methyl ester
CAS Number:
17870-94-9
Molecular Formula:
C8H9NO2
Molecular Weight:
151.1626
IUPAC Name:
methyl azepine-1-carboxylate
InChI:
InChI=1S/C8H9NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h2-7H,1H3
InChI Key:
ZPTRHMXCWJANQK-UHFFFAOYSA-N
SMILES:
COC(=O)N1C=CC=CC=C1
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
151.063g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
151.165g/mol
Monoisotopic Mass:
151.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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