Geometry & MOs

Info

ID:	49588
PubChem CID:	11533318
Reduced:	N4O5C27H34 (1)
Stoich.:	A4B5C27D34 (1)
Weight, g/mol:	494.097014
ΔH_f, kcal/mol:	-94.59
Dipole, Da:	7.88
IP(EA), eV:	-8.43(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,6-dimethyl-3-methylsulfonyl-1-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-5,7-dihydro-2-benzothiophen-4-one

Drug info:

PubChemData

Smile

C1COCCN1CCOC2=CC=C(C=C2)OCCCCCCNC3=C(C(=O)C3=O)NC4=CN=CC=C4

DOS

IR

Vibrations