Geometry & MOs

Info

ID:	83330
PubChem CID:	49857458
Reduced:	NOH17C20 (1)
Stoich.:	ABC17D20 (1)
Weight, g/mol:	376.9755
ΔH_f, kcal/mol:	27.33
Dipole, Da:	1.83
IP(EA), eV:	-8.1(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

O-[(3aS,4R,5S,7aS)-7-bromo-5-(cyanomethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methylsulfanylmethanethioate

Drug info:

PubChemData

Smile

CC1=C2C(=C(C=C1)C3=CC=C(C=C3)OC)C4=CC=CC=C4N2

DOS

IR

Vibrations