Geometry & MOs

Info

ID:	129281
PubChem CID:	51072165
Reduced:	ClN3C18H18 (1)
Stoich.:	AB3C18D18 (1)
Weight, g/mol:	453.144631
ΔH_f, kcal/mol:	46.24
Dipole, Da:	5.5
IP(EA), eV:	-9.07(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-5-(trifluoromethyl)-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1(CC2=CC=CC=C2C3=NN=C(N31)C4=CC=CC=C4)C.Cl

DOS

IR

Vibrations