Geometry & MOs

Info

ID:	312552
PubChem CID:	126606486
Reduced:	ClO2N4C27H27 (1)
Stoich.:	AB2C4D27E27 (1)
Weight, g/mol:	408.082942
ΔH_f, kcal/mol:	-8.32
Dipole, Da:	5.71
IP(EA), eV:	-9.35(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylthiochromen-7-one

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=CC=CC=C3C(=CC2CC(=O)N4C5CCC4CC(C5)O)C6=CC=C(C=C6)Cl

DOS

IR

Vibrations