Geometry & MOs

Info

ID:	28335
PubChem CID:	827075
Reduced:	SN2C21H27 (1)
Stoich.:	AB2C21D27 (1)
Weight, g/mol:	234.017307
ΔH_f, kcal/mol:	80.45
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761846
Charge, e:	0

Chem-info

IUPAC name:

(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-ol

Drug info:

PubChemData

Smile

C[N+]1(CCN(CC1)C2=CC=CC=C2)[C@H]3CCCSC4=CC=CC=C34

DOS

IR

Vibrations