Geometry & MOs

Info

ID:	304367
PubChem CID:	124559105
Reduced:	SCl2O4N5C26H27 (1)
Stoich.:	AB2C4D5E26F27 (1)
Weight, g/mol:	614.97595
ΔH_f, kcal/mol:	-93.36
Dipole, Da:	6.48
IP(EA), eV:	-9.18(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

Drug info:

PubChemData

Smile

C[C@H](C1=NN=C(N1CC=C)SCC(=O)NC2=CC=CC(=C2)C(=O)OC(C)C)NC(=O)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations