Geometry & MOs

Info

ID:	421845
PubChem CID:	135116713
Reduced:	N3O3C20H25 (1)
Stoich.:	A3B3C20D25 (1)
Weight, g/mol:	348.158626
ΔH_f, kcal/mol:	-84.05
Dipole, Da:	3.79
IP(EA), eV:	-9.03(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(5-methylpyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)OC(C)(C)C(=O)N2C[C@H]([C@@H](C2)O)CC3=NC=CN=C3

DOS

IR

Vibrations