Geometry & MOs

Info

ID:	133328
PubChem CID:	51509028
Reduced:	FSN2O4C19H20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	467.096006
ΔH_f, kcal/mol:	-112.3
Dipole, Da:	15.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771691
Charge, e:	-1

Chem-info

IUPAC name:

[4-[[(2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](O1)C)C(=C2C=CC(=NS(=O)(=O)C3=CC=C(C=C3)F)C=C2)[O-]

DOS

IR

Vibrations