Geometry & MOs

Info

ID:	148956
PubChem CID:	53788626
Reduced:	NSO7C27H58 (1)
Stoich.:	ABC7D27E58 (1)
Weight, g/mol:	494.117939
ΔH_f, kcal/mol:	-375.69
Dipole, Da:	3.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751024
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-6-methylphenyl)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoylamino]-1,3-benzothiazole-6-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC[N+](CCCCC(O)OS(=O)(=O)O)(CCCO)CCCO

DOS

IR

Vibrations