Geometry & MOs

Info

ID:	441076
PubChem CID:	135233013
Reduced:	SN5C10H13 (1)
Stoich.:	AB5C10D13 (1)
Weight, g/mol:	612.211503
ΔH_f, kcal/mol:	91.47
Dipole, Da:	6.8
IP(EA), eV:	-8.44(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(1S)-1-(6-chlorocyclohex-2-en-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-hydroxy-1-isoquinolin-1-ylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CN=C/C(=C\N)/C1=CN(C(=N)C=C1)C(=S)N

DOS

IR

Vibrations