Geometry & MOs

Info

ID:	301839
PubChem CID:	123097355
Reduced:	SN5O7C26H33 (1)
Stoich.:	AB5C7D26E33 (1)
Weight, g/mol:	465.183461
ΔH_f, kcal/mol:	-109.06
Dipole, Da:	12.95
IP(EA), eV:	-9.37(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 5-[[5-butyl-4-[[(Z)-indol-3-ylidenemethyl]amino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2OCC)OCC)[N+](=O)[O-])SCC3=CC=C(O3)C(=O)OC(C)C

DOS

IR

Vibrations