Geometry & MOs

Info

ID:	162017
PubChem CID:	57393342
Reduced:	Cl2N2O2H18C21 (1)
Stoich.:	A2B2C2D18E21 (1)
Weight, g/mol:	523.229348
ΔH_f, kcal/mol:	-27.57
Dipole, Da:	4.38
IP(EA), eV:	-9.12(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-7-[2-[2-[4-[2-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

CC1(CC2=NN(C(=C2C(=O)C1)C3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O)C

DOS

IR

Vibrations