Geometry & MOs

Info

ID:	32494
PubChem CID:	7839316
Reduced:	NSO2C15H24 (1)
Stoich.:	ABC2D15E24 (1)
Weight, g/mol:	416.155849
ΔH_f, kcal/mol:	-77.51
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768800
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C[C@H](C)[NH+]2CCCCC2

DOS

IR

Vibrations