Geometry & MOs

Info

ID:	56576
PubChem CID:	17436390
Reduced:	SO3N4C17H22 (1)
Stoich.:	AB3C4D17E22 (1)
Weight, g/mol:	375.161663
ΔH_f, kcal/mol:	-84.2
Dipole, Da:	3.89
IP(EA), eV:	-8.5(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C=CN=C2SCC(=O)NC(=O)NCCOC)C

DOS

IR

Vibrations