Geometry & MOs

Info

ID:	64180
PubChem CID:	29197883
Reduced:	SO2N4C25H28 (1)
Stoich.:	AB2C4D25E28 (1)
Weight, g/mol:	448.193297
ΔH_f, kcal/mol:	-8.04
Dipole, Da:	2.33
IP(EA), eV:	-8.65(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@](C)(CC1=NC2=CC=CC=C2S1)CC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C

DOS

IR

Vibrations