Geometry & MOs

Info

ID:	431670
PubChem CID:	135171766
Reduced:	ClSN3O3C18H20 (1)
Stoich.:	ABC3D3E18F20 (1)
Weight, g/mol:	505.291612
ΔH_f, kcal/mol:	-66.3
Dipole, Da:	1.4
IP(EA), eV:	-8.48(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)SNC2=CC(=C(N=C2)OC)C(=O)N3CCCC3

DOS

IR

Vibrations