Geometry & MOs

Info

ID:	302659
PubChem CID:	124391758
Reduced:	S2N3O7C20H25 (1)
Stoich.:	A2B3C7D20E25 (1)
Weight, g/mol:	491.058566
ΔH_f, kcal/mol:	-237.12
Dipole, Da:	9.4
IP(EA), eV:	-8.92(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dichloro-N-[(1R)-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCC[C@@H](C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N

DOS

IR

Vibrations