Geometry & MOs

Info

ID:	320570
PubChem CID:	126661800
Reduced:	ON2H20C21 (1)
Stoich.:	AB2C20D21 (1)
Weight, g/mol:	296.078348
ΔH_f, kcal/mol:	23.38
Dipole, Da:	4.15
IP(EA), eV:	-9.7(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-4-isothiocyanato-N-prop-2-ynylaniline

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1/C(=C/2\CCCNC2=O)/C)C#N)C3=CC=CC=C3

DOS

IR

Vibrations