Geometry & MOs

Info

ID:	173356
PubChem CID:	75626980
Reduced:	BrO4N6C11H14 (1)
Stoich.:	AB4C6D11E14 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	-132.09
Dipole, Da:	6.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763764
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-benzylpyrrolidin-1-yl)-4-oxobutyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=[N+](C1=O)C)N(C(=N2)Br)CCC(=O)NC(=O)N

DOS

IR

Vibrations