Geometry & MOs

Info

ID:	302739
PubChem CID:	124394106
Reduced:	BrClN2O3H18C21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	493.214761
ΔH_f, kcal/mol:	-28.47
Dipole, Da:	5.15
IP(EA), eV:	-9.5(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

Drug info:

PubChemData

Smile

C1COCCN1C(=O)COC2=C(C=C(C=C2)/C=C(/C#N)\C3=CC=C(C=C3)Cl)Br

DOS

IR

Vibrations