Geometry & MOs

Info

ID:	227258
PubChem CID:	87560910
Reduced:	OTiC26H27 (1)
Stoich.:	ABC26D27 (1)
Weight, g/mol:	368.152478
ΔH_f, kcal/mol:	58.98
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.059497
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-N-(1-oxoprop-1-en-2-yl)-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=[C-]C(C(=C1C)C)(C)C.C1=CC=C(C=C1)C2=C(C=CC3=CC=CC=C32)O.[Ti]

DOS

IR

Vibrations