Geometry & MOs

Info

ID:	79730
PubChem CID:	49830177
Reduced:	ClFO2N3H20C23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	421.182398
ΔH_f, kcal/mol:	-9.62
Dipole, Da:	4.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.116200
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(C#N)C2=CC=C(C=C2)F)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations