Geometry & MOs

Info

ID:	427949
PubChem CID:	135165543
Reduced:	ClFSO2N3H19C24 (1)
Stoich.:	ABCD2E3F19G24 (1)
Weight, g/mol:	499.093282
ΔH_f, kcal/mol:	3.7
Dipole, Da:	5.07
IP(EA), eV:	-8.41(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC2=CC=CC=C2C(=C1)C3=C(C4=NSC(=C4C=C3Cl)N5CC(C5)NC(=O)C=C)F

DOS

IR

Vibrations