Geometry & MOs

Info

ID:	442407
PubChem CID:	135251890
Reduced:	SO3C7H10 (1)
Stoich.:	AB3C7D10 (1)
Weight, g/mol:	545.179599
ΔH_f, kcal/mol:	-120.56
Dipole, Da:	5.85
IP(EA), eV:	-9.74(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(13S,14S)-12-(2,4-difluorophenyl)-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,9-tetraen-14-yl]propanoate

Drug info:

PubChemData

Smile

CC(=O)SCC(C=C)C(=O)O

DOS

IR

Vibrations