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1025828-21-0 | 1H-Azepine-1-carboxylic acid, hexahydro-3-oxo-, phenylmethyl ester
CAS No: 1025828-21-0 Catalog No: AG0007TF MDL No:MFCD19687798
Product Description
Catalog Number:
AG0007TF
Chemical Name:
1H-Azepine-1-carboxylic acid, hexahydro-3-oxo-, phenylmethyl ester
CAS Number:
1025828-21-0
Molecular Formula:
C14H17NO3
Molecular Weight:
247.2897
MDL Number:
MFCD19687798
IUPAC Name:
benzyl 3-oxoazepane-1-carboxylate
InChI:
InChI=1S/C14H17NO3/c16-13-8-4-5-9-15(10-13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChI Key:
XEMFQWHEMOEYHP-UHFFFAOYSA-N
SMILES:
O=C1CCCCN(C1)C(=O)OCc1ccccc1
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.294g/mol
Monoisotopic Mass:
247.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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