Geometry & MOs

Info

ID:	64179
PubChem CID:	29197836
Reduced:	SN3O3C24H32 (1)
Stoich.:	AB3C3D24E32 (1)
Weight, g/mol:	448.193297
ΔH_f, kcal/mol:	-70.97
Dipole, Da:	7.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.167062
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1,3-benzothiazol-2-ylmethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpentanamide

Drug info:

PubChemData

Smile

CC(C)COC1=CC=C(C=C1)S(=O)(=O)NC[C@H](C2=CNC3=CC=CC=C32)[NH+]4CCCC4

DOS

IR

Vibrations