Geometry & MOs

Info

ID:	162507
PubChem CID:	57394889
Reduced:	BrSO2N3H16C18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	494.1334
ΔH_f, kcal/mol:	-0.19
Dipole, Da:	12.0
IP(EA), eV:	-8.91(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C=C(C2=CC=CC=C21)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)Br

DOS

IR

Vibrations