Geometry & MOs

Info

ID:	442272
PubChem CID:	135250919
Reduced:	Cl2N2S2O7H36C37 (1)
Stoich.:	A2B2C2D7E36F37 (1)
Weight, g/mol:	294.157957
ΔH_f, kcal/mol:	-229.84
Dipole, Da:	6.9
IP(EA), eV:	-8.55(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-tert-butyl 3-O-ethyl (4Z)-4-(cyanomethylidene)-3-methylpyrrolidine-1,3-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1NC2=CC(=C(C=C2)C(C3=C(C=C(C=C3)NC4=C(C=C(C=C4C)Cl)C)OC)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C)C)Cl

DOS

IR

Vibrations