Geometry & MOs

Info

ID:	162014
PubChem CID:	57393334
Reduced:	SN2O2H20C23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	432.11775
ΔH_f, kcal/mol:	28.07
Dipole, Da:	7.24
IP(EA), eV:	-8.72(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-5-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=CC=C3

DOS

IR

Vibrations