Geometry & MOs

Info

ID:	140211
PubChem CID:	52663021
Reduced:	FSO3N4C23H25 (1)
Stoich.:	ABC3D4E23F25 (1)
Weight, g/mol:	456.16314
ΔH_f, kcal/mol:	-99.7
Dipole, Da:	10.6
IP(EA), eV:	-8.78(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)NC3=CC(=C(C=C3)N4C(=CC(=N4)C)C)F

DOS

IR

Vibrations