Geometry & MOs

Info

ID:	327813
PubChem CID:	126691100
Reduced:	OF2N5C23H23 (1)
Stoich.:	AB2C5D23E23 (1)
Weight, g/mol:	437.188546
ΔH_f, kcal/mol:	-5.85
Dipole, Da:	2.92
IP(EA), eV:	-9.05(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-2-[N'-(1-ethenylsulfanylpiperidin-3-yl)carbamimidoyl]-3-(4-phenoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=NO1)CC2=NC(=C(N2C3CCCCC3(F)F)C4=C(C=CC(=C4)C#N)N=C)C

DOS

IR

Vibrations