Geometry & MOs

Info

ID:	301793
PubChem CID:	123095818
Reduced:	BrSN4O4C21H23 (1)
Stoich.:	ABC4D4E21F23 (1)
Weight, g/mol:	464.151826
ΔH_f, kcal/mol:	-33.75
Dipole, Da:	11.28
IP(EA), eV:	-9.06(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[4-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC)Br)SCC3=CC=C(O3)C(=O)OCC

DOS

IR

Vibrations