Geometry & MOs

Info

ID:	313621
PubChem CID:	126616719
Reduced:	ClSO2N4C30H33 (1)
Stoich.:	ABC2D4E30F33 (1)
Weight, g/mol:	502.144154
ΔH_f, kcal/mol:	-16.54
Dipole, Da:	3.73
IP(EA), eV:	-8.89(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[5-[2-amino-1-(4-chlorophenyl)-2-sulfanylideneethyl]-2-nitroanilino]-8-azabicyclo[3.2.1]octane-8-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)N1C2CCC1CC(C2)N3C4=C(C=CC(=C4)C(C5=CC=C(C=C5)Cl)C6=NC=CS6)N=C3C(C)C

DOS

IR

Vibrations