Geometry & MOs

Info

ID:	79721
PubChem CID:	49830127
Reduced:	SO2N5C20H26 (1)
Stoich.:	AB2C5D20E26 (1)
Weight, g/mol:	410.199228
ΔH_f, kcal/mol:	-11.51
Dipole, Da:	4.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888083
Charge, e:	1

Chem-info

IUPAC name:

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=C12)N)C(C)[NH+](C)CC(=O)NC3=CC(=CC=C3)OC)C

DOS

IR

Vibrations