Geometry & MOs

Info

ID:	144511
PubChem CID:	53379798
Reduced:	SN3O3C23H23 (1)
Stoich.:	AB3C3D23E23 (1)
Weight, g/mol:	425.120941
ΔH_f, kcal/mol:	-38.34
Dipole, Da:	8.02
IP(EA), eV:	-9.1(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(fluoromethyl) 2-[2-(aminomethyl)-3-[3-(pyridin-4-ylcarbamoyl)phenyl]phenoxy]ethanethioate

Drug info:

PubChemData

Smile

CCSC(=O)COC1=CC=CC(=C1)C2=C(C=CC(=C2)C(=O)NC3=CC=NC=C3)CN

DOS

IR

Vibrations