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2955-79-5 | 1H-Azepine-1-carboxylic acid, ethyl ester
CAS No: 2955-79-5 Catalog No: AG002YQT MDL No:
Product Description
Catalog Number:
AG002YQT
Chemical Name:
1H-Azepine-1-carboxylic acid, ethyl ester
CAS Number:
2955-79-5
Molecular Formula:
C9H11NO2
Molecular Weight:
165.1891
IUPAC Name:
ethyl azepine-1-carboxylate
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3
InChI Key:
CABWYTRTVSNYIF-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1C=CC=CC=C1
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.192g/mol
Monoisotopic Mass:
165.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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