Geometry & MOs

Info

ID:	41305
PubChem CID:	8145633
Reduced:	FOSN5C21H25 (1)
Stoich.:	ABCD5E21F25 (1)
Weight, g/mol:	423.252192
ΔH_f, kcal/mol:	35.32
Dipole, Da:	8.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801485
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)OC

DOS

IR

Vibrations