Geometry & MOs

Info

ID:	140941
PubChem CID:	52786940
Reduced:	SN2O4C19H28 (1)
Stoich.:	AB2C4D19E28 (1)
Weight, g/mol:	453.226371
ΔH_f, kcal/mol:	-187.92
Dipole, Da:	7.28
IP(EA), eV:	-9.22(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)CN(CC(=O)N)C(=O)C1=CC2=C(S1)CC[C@H](C2)C(C)(C)C

DOS

IR

Vibrations