Geometry & MOs

Info

ID:	214457
PubChem CID:	85083069
Reduced:	N4O7C28H32 (1)
Stoich.:	A4B7C28D32 (1)
Weight, g/mol:	536.201479
ΔH_f, kcal/mol:	-225.09
Dipole, Da:	11.22
IP(EA), eV:	-8.71(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-tert-butyl-3-methoxybenzoyl)-4-ethylsulfonyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C1=C(C(=O)N2CC3=C(C4=CC5=C(C=C4N=C3C2=C1)OCCO5)CN6CCN(CC6)C)CO)(C(=O)O)O

DOS

IR

Vibrations