Geometry & MOs

Info

ID:	85506
PubChem CID:	49876188
Reduced:	N2Cl3H14C21 (1)
Stoich.:	A2B3C14D21 (1)
Weight, g/mol:	491.156002
ΔH_f, kcal/mol:	104.96
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.104621
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-methoxyphenyl)-2,7-dimethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxamide;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC(=NC3=C2C=C(C=C3)Cl)C4=CC(=CC=C4)N)Cl.[Cl-]

DOS

IR

Vibrations