Geometry & MOs

Info

ID:	301700
PubChem CID:	123092331
Reduced:	SO3N4C29H30 (1)
Stoich.:	AB3C4D29E30 (1)
Weight, g/mol:	433.157246
ΔH_f, kcal/mol:	15.77
Dipole, Da:	7.88
IP(EA), eV:	-8.65(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-ethyl-4-[[(E)-(2-methylindol-3-ylidene)methyl]amino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCCCC3=CC=CC=C3)SCC4=CC(=CC=C4)C(=O)OC

DOS

IR

Vibrations