Geometry & MOs

Info

ID:	426756
PubChem CID:	135153740
Reduced:	SF3O3N4C23H31 (1)
Stoich.:	AB3C3D4E23F31 (1)
Weight, g/mol:	542.13511
ΔH_f, kcal/mol:	-247.12
Dipole, Da:	7.57
IP(EA), eV:	-9.34(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)(C)CC(=O)O)NC3=NC(=NS3)C(F)(F)F

DOS

IR

Vibrations