Geometry & MOs

Info

ID:	139282
PubChem CID:	52502165
Reduced:	SN4C8H15 (1)
Stoich.:	AB4C8D15 (1)
Weight, g/mol:	375.20591
ΔH_f, kcal/mol:	44.65
Dipole, Da:	1.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756377
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-(3-cyanopyridin-2-yl)-1,4-diazepan-1-yl]-N-cyclopropyl-2-phenylacetamide

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CNC(=[NH+]C)NC

DOS

IR

Vibrations