Geometry & MOs

Info

ID:	80939
PubChem CID:	49853968
Reduced:	ClOSF3N3C18H21 (1)
Stoich.:	ABCD3E3F18G21 (1)
Weight, g/mol:	526.18054
ΔH_f, kcal/mol:	-155.42
Dipole, Da:	9.93
IP(EA), eV:	-8.35(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl 2-methylbutanoate

Drug info:

PubChemData

Smile

CC1(CCC(C1(CN2C(=S)N=CN2)O)CC3=C(C=C(C=C3)Cl)C(F)(F)F)C

DOS

IR

Vibrations