Geometry & MOs

Info

ID:	37233
PubChem CID:	8018598
Reduced:	SN3O3H13C18 (1)
Stoich.:	AB3C3D13E18 (1)
Weight, g/mol:	372.147393
ΔH_f, kcal/mol:	-10.98
Dipole, Da:	6.55
IP(EA), eV:	-9.33(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2=CC=C(C=C2)C#N

DOS

IR

Vibrations