Geometry & MOs

Info

ID:	164117
PubChem CID:	74382036
Reduced:	SN6O9C19H29 (1)
Stoich.:	AB6C9D19E29 (1)
Weight, g/mol:	511.155276
ΔH_f, kcal/mol:	-352.4
Dipole, Da:	10.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897047
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylbutyl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(=O)NCC[N+]2=CC(=C)C(=O)N(C2=O)CC(=O)NC(CS(=O)(=O)O)C(=O)O

DOS

IR

Vibrations