Geometry & MOs

Info

ID:	235962
PubChem CID:	92711190
Reduced:	N3O3C25H25 (1)
Stoich.:	A3B3C25D25 (1)
Weight, g/mol:	422.148656
ΔH_f, kcal/mol:	-11.6
Dipole, Da:	3.24
IP(EA), eV:	-8.55(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C[C@@H]4CCCO4)CC5=CC=CO5

DOS

IR

Vibrations