Geometry & MOs

Info

ID:	143873
PubChem CID:	53274329
Reduced:	ClN3C11H12 (1)
Stoich.:	AB3C11D12 (1)
Weight, g/mol:	261.147727
ΔH_f, kcal/mol:	56.88
Dipole, Da:	3.58
IP(EA), eV:	-9.08(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(butan-2-ylamino)methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

C1CC1NCC2=NC3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations