Geometry & MOs

Info

ID:	195753
PubChem CID:	78731080
Reduced:	FO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	390.243104
ΔH_f, kcal/mol:	-114.44
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755442
Charge, e:	0

Chem-info

IUPAC name:

2-[butyl-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl]amino]-N-(2-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CCCC[NH+](CC1NC2CCCCC2C(=O)N1)CC(=O)NC3=CC=CC=C3F

DOS

IR

Vibrations