Geometry & MOs

Info

ID:	431916
PubChem CID:	135172043
Reduced:	PN3O8C25H36 (1)
Stoich.:	AB3C8D25E36 (1)
Weight, g/mol:	520.175596
ΔH_f, kcal/mol:	-367.52
Dipole, Da:	6.3
IP(EA), eV:	-8.91(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOP(=O)(COC1=C(C=C2C(=C1)N(C=C2C(=O)C)CC(=O)OC(C)(C)C)NC(=O)NC3CC3)OCC

DOS

IR

Vibrations