Geometry & MOs

Info

ID:	177764
PubChem CID:	76227694
Reduced:	O3N4C25H30 (1)
Stoich.:	A3B4C25D30 (1)
Weight, g/mol:	458.192961
ΔH_f, kcal/mol:	10.96
Dipole, Da:	9.07
IP(EA), eV:	-8.97(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-oxo-4aH-quinazolin-2-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]butanamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2CCN(CC2)CC=CC3=CC=CC=C3)C4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations