Geometry & MOs

Info

ID:	427936
PubChem CID:	135165530
Reduced:	ClSO2N4H23C25 (1)
Stoich.:	ABC2D4E23F25 (1)
Weight, g/mol:	495.118354
ΔH_f, kcal/mol:	45.99
Dipole, Da:	7.79
IP(EA), eV:	-8.39(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,5R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1C2=C3C=C(C(=NC3=NS2)C4=CC(=CC5=CC=CC=C54)OC)Cl)C(=O)C=C

DOS

IR

Vibrations