Geometry & MOs

Info

ID:

85503

PubChem CID:

49876126

Reduced:

ClN2O4H16C19 (1)

Stoich.:

AB2C4D16E19 (1)

Weight, g/mol:

433.114137

ΔHf, kcal/mol:

32.72

Dipole, Da:

5.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.118633

Charge, e:

 -1

Chem-info

IUPAC name:

2-methyl-N,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxamide;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2C=CC(=CC2=C1C3=CC=CC=C3)[N+](=O)[O-])C.[Cl-]

DOS

IR

Vibrations