Geometry & MOs

Info

ID:	305641
PubChem CID:	124963555
Reduced:	ClN2O6C30H31 (1)
Stoich.:	AB2C6D30E31 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	-158.52
Dipole, Da:	2.59
IP(EA), eV:	-8.57(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](CN1C(=CC(=N1)C2=C(C=CC(=C2)CC(=O)O)OCC3=CC(=CC=C3)Cl)C4=C(C(=CC=C4)OC)OC)O

DOS

IR

Vibrations