Geometry & MOs

Info

ID:	231202
PubChem CID:	87572967
Reduced:	NO2C8H11 (1)
Stoich.:	AB2C8D11 (1)
Weight, g/mol:	539.15019
ΔH_f, kcal/mol:	-29.7
Dipole, Da:	2.5
IP(EA), eV:	-10.91(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@]1(C[C@@H]1C)[N+]#[C-]

DOS

IR

Vibrations