Geometry & MOs

Info

ID:	85509
PubChem CID:	49876224
Reduced:	NCl4H14C22 (1)
Stoich.:	AB4C14D22 (1)
Weight, g/mol:	392.087588
ΔH_f, kcal/mol:	57.8
Dipole, Da:	2.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.285678
Charge, e:	-1

Chem-info

IUPAC name:

3-(4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl)phenol;chloride

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=CC(=C2)Cl)N=C1C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations