Geometry & MOs

Info

ID:	140210
PubChem CID:	52663020
Reduced:	FN3O3C23H24 (1)
Stoich.:	AB3C3D23E24 (1)
Weight, g/mol:	456.16314
ΔH_f, kcal/mol:	-78.93
Dipole, Da:	7.17
IP(EA), eV:	-8.71(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C/C=C/C1=CC(=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)N3C(=CC(=N3)C)C)F)OC

DOS

IR

Vibrations