Geometry & MOs

Info

ID:	374045
PubChem CID:	131322970
Reduced:	BrNSH12C13 (1)
Stoich.:	ABCD12E13 (1)
Weight, g/mol:	238.088832
ΔH_f, kcal/mol:	52.29
Dipole, Da:	4.51
IP(EA), eV:	-8.74(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-thiadiazol-5-yl]ethanamine

Drug info:

PubChemData

Smile

CCC1=CSC2=C(C=CC(=C12)CBr)CC#N

DOS

IR

Vibrations