Geometry & MOs

Info

ID:	298761
PubChem CID:	117655985
Reduced:	O3F5N5C20H20 (1)
Stoich.:	A3B5C5D20E20 (1)
Weight, g/mol:	414.281718
ΔH_f, kcal/mol:	-228.75
Dipole, Da:	4.45
IP(EA), eV:	-9.29(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[amino-[4-(3,5-dihexylthiophen-2-yl)pyridin-2-yl]methyl]ethanimidamide

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1C(=O)NC2=NC(=C(C=C2)F)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)COF

DOS

IR

Vibrations