Geometry & MOs

Info

ID:	88725
PubChem CID:	49956285
Reduced:	ClFNOH18C19 (1)
Stoich.:	ABCDE18F19 (1)
Weight, g/mol:	408.070414
ΔH_f, kcal/mol:	13.03
Dipole, Da:	2.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750074
Charge, e:	-1

Chem-info

IUPAC name:

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNCC2=CC=C(O2)C3=CC=CC=C3F.[Cl-]

DOS

IR

Vibrations