Geometry & MOs

Info

ID:	194585
PubChem CID:	78558778
Reduced:	Cl2N2O3C15H21 (1)
Stoich.:	A2B2C3D15E21 (1)
Weight, g/mol:	429.208613
ΔH_f, kcal/mol:	-100.54
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753251
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one

Drug info:

PubChemData

Smile

CC(=O)N1CC[NH+](CC1)CC(COC2=C(C=CC=C2Cl)Cl)O

DOS

IR

Vibrations