Geometry & MOs

Info

ID:	14021
PubChem CID:	401576
Reduced:	ClSO3N5H6C10 (1)
Stoich.:	ABC3D5E6F10 (1)
Weight, g/mol:	310.987988
ΔH_f, kcal/mol:	69.02
Dipole, Da:	4.57
IP(EA), eV:	-9.78(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-chloro-6-nitro-1,3-benzoxazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine

Drug info:

PubChemData

Smile

C1=C2C(=CC(=C1Cl)[N+](=O)[O-])OC(=N2)CNC3=NN=CS3

DOS

IR

Vibrations