Geometry & MOs

Info

ID:	214003
PubChem CID:	81065710
Reduced:	BrN3O4C10H12 (1)
Stoich.:	AB3C4D10E12 (1)
Weight, g/mol:	241.088498
ΔH_f, kcal/mol:	-75.56
Dipole, Da:	3.35
IP(EA), eV:	-9.67(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=C(C=C(C=N1)Br)[N+](=O)[O-]

DOS

IR

Vibrations