Geometry & MOs

Info

ID:	44692
PubChem CID:	10505417
Reduced:	SCl2F3N3O3H18C19 (1)
Stoich.:	AB2C3D3E3F18G19 (1)
Weight, g/mol:	496.152889
ΔH_f, kcal/mol:	-225.4
Dipole, Da:	3.48
IP(EA), eV:	-8.91(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,7-dimethoxy-2-[4-[(4-phenyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-1-yl]quinazolin-4-amine

Drug info:

PubChemData

Smile

CN(C)C1=C(C=C(C=C1Cl)C2=NC(CN2C3=CC=C(C=C3)S(=O)(=O)C)(C(F)(F)F)O)Cl

DOS

IR

Vibrations