Geometry & MOs

Info

ID:	422444
PubChem CID:	135117839
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	381.183461
ΔH_f, kcal/mol:	-94.17
Dipole, Da:	0.91
IP(EA), eV:	-8.79(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-6-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC(CC1)(CNC2=NOC(=C2C(=O)O)C3=CC=CC=C3)N4CCOCC4

DOS

IR

Vibrations