Geometry & MOs

Info

ID:	169736
PubChem CID:	75142414
Reduced:	Cl2O3N6C25H38 (1)
Stoich.:	A2B3C6D25E38 (1)
Weight, g/mol:	555.195661
ΔH_f, kcal/mol:	-126.62
Dipole, Da:	6.35
IP(EA), eV:	-8.38(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

Drug info:

PubChemData

Smile

CC(C)(CCl)C(=O)N1CCN(CC1)C2NC(CC(=O)N2)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)OC

DOS

IR

Vibrations