Geometry & MOs

Info

ID:	180733
PubChem CID:	76676837
Reduced:	ClO3N4C27H31 (1)
Stoich.:	AB3C4D27E31 (1)
Weight, g/mol:	511.13081
ΔH_f, kcal/mol:	-69.42
Dipole, Da:	2.21
IP(EA), eV:	-8.45(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-chloro-5-[[3-methyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]acetate

Drug info:

PubChemData

Smile

CC1CN(CC(N1CCOC2=C(C=CC(=C2)CC(=O)O)Cl)C)C3=NC=C(C=N3)C4=CC=CC(=C4)C

DOS

IR

Vibrations