Geometry & MOs

Info

ID:	231233
PubChem CID:	87573095
Reduced:	ClOH17C29 (1)
Stoich.:	ABC17D29 (1)
Weight, g/mol:	526.129789
ΔH_f, kcal/mol:	89.03
Dipole, Da:	3.54
IP(EA), eV:	-8.0(-1.82)
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-morpholin-4-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C=CC3=CC4=CC5=CC6=CC=CC=C6C=C5C=C4C=C32)Cl

DOS

IR

Vibrations