Geometry & MOs

Info

ID:	242778
PubChem CID:	99206248
Reduced:	O3N6C17H18 (1)
Stoich.:	A3B6C17D18 (1)
Weight, g/mol:	354.140199
ΔH_f, kcal/mol:	1.75
Dipole, Da:	4.35
IP(EA), eV:	-9.44(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-methyl-5-(1,4-thiazepane-4-carbonyl)phenyl]benzamide

Drug info:

PubChemData

Smile

COCCOC1=NC=C(C=C1)CNC(=O)C2=CC(=NC=C2)N3C=NC=N3

DOS

IR

Vibrations