Geometry & MOs

Info

ID:	302673
PubChem CID:	124391939
Reduced:	SN3O3C24H27 (1)
Stoich.:	AB3C3D24E27 (1)
Weight, g/mol:	473.108852
ΔH_f, kcal/mol:	-88.02
Dipole, Da:	0.99
IP(EA), eV:	-9.2(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2CS[C@@H]3N2C(=O)C4=CC=CC=C34

DOS

IR

Vibrations