Geometry & MOs

Info

ID:	180532
PubChem CID:	76649454
Reduced:	ClN2C40H42 (1)
Stoich.:	AB2C40D42 (1)
Weight, g/mol:	225.147727
ΔH_f, kcal/mol:	81.37
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.271487
Charge, e:	0

Chem-info

IUPAC name:

3-propan-2-yl-6,7,8,9,10,10a-hexahydro-1H-[1,3,5]triazino[1,2-a]azepine-2,4-dione

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC4=C(C(=CC=C5C(C6=C(N5C)CCC7=CC=CC=C76)(C)C)CCC4)Cl)C

DOS

IR

Vibrations