Geometry & MOs

Info

ID:	221213
PubChem CID:	85257280
Reduced:	O6C15H22 (1)
Stoich.:	A6B15C22 (1)
Weight, g/mol:	298.131742
ΔH_f, kcal/mol:	-273.08
Dipole, Da:	2.93
IP(EA), eV:	-10.19(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-benzyl-6-cyano-5-hydroxy-4,5-dihydroazepine-4-carboxylate

Drug info:

PubChemData

Smile

CCCCC(=C1CCCC1(C(=O)OC)C(=O)OC)C(=O)O

DOS

IR

Vibrations