Geometry & MOs

Info

ID:	41297
PubChem CID:	8145622
Reduced:	N3O3C25H34 (1)
Stoich.:	A3B3C25D34 (1)
Weight, g/mol:	423.252192
ΔH_f, kcal/mol:	-68.11
Dipole, Da:	6.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768364
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-6,7-dimethoxy-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=C(C=C1)[C@@H](C(C)C)[NH2+]CC2=NC(=O)C3=CC(=C(C=C3N2)OC)OC

DOS

IR

Vibrations