Geometry & MOs

Info

ID:	307233
PubChem CID:	125292630
Reduced:	O3N4C16H18 (1)
Stoich.:	A3B4C16D18 (1)
Weight, g/mol:	473.152161
ΔH_f, kcal/mol:	18.23
Dipole, Da:	4.61
IP(EA), eV:	-9.42(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4E)-1-(1,3-benzothiazol-2-yl)-4-[1-[2-(2H-indol-3-yl)ethylamino]ethylidene]-5-oxopyrazol-3-yl]acetate

Drug info:

PubChemData

Smile

C[C@H]1C(=C(N=N1)O)C(C2=CC=CC=C2OC)C3=C(N=N[C@H]3C)O

DOS

IR

Vibrations