Geometry & MOs

Info

ID:	312556
PubChem CID:	126606509
Reduced:	SN3O3C10H21 (1)
Stoich.:	AB3C3D10E21 (1)
Weight, g/mol:	506.130955
ΔH_f, kcal/mol:	-138.03
Dipole, Da:	6.47
IP(EA), eV:	-8.49(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-[7-[(2-hydroxypropan-2-ylamino)methoxy]-2-sulfanylidenethiochromen-3-yl]-3-(trifluoromethyl)phenyl]pentanenitrile

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CNC)O)O)NC(=S)NC

DOS

IR

Vibrations