Geometry & MOs

Info

ID:	193554
PubChem CID:	78406306
Reduced:	O3N6C17H19 (1)
Stoich.:	A3B6C17D19 (1)
Weight, g/mol:	361.062731
ΔH_f, kcal/mol:	26.42
Dipole, Da:	5.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.118928
Charge, e:	0

Chem-info

IUPAC name:

4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,4,4a,5,6,7,8-octahydropyrimido[4,5-b]azepine-2-thione

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC=C)NNC=C3C=CC(=O)C=C3

DOS

IR

Vibrations