Geometry & MOs

Info

ID:	426668
PubChem CID:	135153247
Reduced:	ClN2H17C20 (1)
Stoich.:	AB2C17D20 (1)
Weight, g/mol:	534.191246
ΔH_f, kcal/mol:	65.65
Dipole, Da:	2.29
IP(EA), eV:	-9.4(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate

Drug info:

PubChemData

Smile

CC1(CC2=C(C=CC=C2Cl)C(=N1)C3=CC4=C(C=C3)N=CC=C4)C

DOS

IR

Vibrations