Geometry & MOs

Info

ID:	140730
PubChem CID:	52748390
Reduced:	N3O4C23H30 (1)
Stoich.:	A3B4C23D30 (1)
Weight, g/mol:	376.173311
ΔH_f, kcal/mol:	-38.21
Dipole, Da:	10.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753375
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

CCC[NH+](CCC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])OC)[C@H]2CCC3=CC=CC=C3C2

DOS

IR

Vibrations