Geometry & MOs

Info

ID:	32889
PubChem CID:	7849176
Reduced:	NSO5C21H23 (1)
Stoich.:	ABC5D21E23 (1)
Weight, g/mol:	412.04563
ΔH_f, kcal/mol:	-183.76
Dipole, Da:	7.06
IP(EA), eV:	-9.19(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2R)-2-hydroxypropyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)N[C@H]2CCCC3=CC=CC=C23

DOS

IR

Vibrations