Geometry & MOs

Info

ID:	128226
PubChem CID:	51036638
Reduced:	SN6O10C46H54 (1)
Stoich.:	AB6C10D46E54 (1)
Weight, g/mol:	397.068113
ΔH_f, kcal/mol:	-295.74
Dipole, Da:	10.39
IP(EA), eV:	-8.82(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-chloro-4-[2-(2,6-difluorophenyl)-1H-indol-5-yl]benzoate

Drug info:

Smile

CCOC1=CC=C(C=C1)C2=NC3=C(C(=N2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)NS(=O)(=O)C8(CC8)C)OC9=CC=CC=C93

DOS

IR

Vibrations