Geometry & MOs

Info

ID:	301703
PubChem CID:	123092435
Reduced:	BrSO2N4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	447.172896
ΔH_f, kcal/mol:	46.1
Dipole, Da:	4.84
IP(EA), eV:	-8.78(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-5-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)Br)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations