Geometry & MOs

Info

ID:	176439
PubChem CID:	76049263
Reduced:	ClON4C23H23 (1)
Stoich.:	ABC4D23E23 (1)
Weight, g/mol:	420.216141
ΔH_f, kcal/mol:	46.99
Dipole, Da:	4.03
IP(EA), eV:	-8.88(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-(3-methoxyphenyl)-2-oxoethyl]-2-phenyl-1,2,3,6a,7,8,9,10,10a,10b-decahydro-[1,2,4]triazolo[1,5-c]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C=CC=CC2=NC(=O)C3CC(NN3)C4=CC=CC=C4Cl

DOS

IR

Vibrations