Geometry & MOs

Info

ID:	431835
PubChem CID:	135171949
Reduced:	BrN2O3C14H21 (1)
Stoich.:	AB2C3D14E21 (1)
Weight, g/mol:	475.204196
ΔH_f, kcal/mol:	-43.06
Dipole, Da:	5.6
IP(EA), eV:	-8.68(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)OC)C1=C(C=C(C=C1)Br)[N+](=O)[O-]

DOS

IR

Vibrations