Geometry & MOs

Info

ID:	243552
PubChem CID:	99226750
Reduced:	N2S2O5H16C19 (1)
Stoich.:	A2B2C5D16E19 (1)
Weight, g/mol:	435.15291
ΔH_f, kcal/mol:	-48.24
Dipole, Da:	4.15
IP(EA), eV:	-9.39(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N[C@@H](C2=CC=CC=C2)C3=CC=CS3

DOS

IR

Vibrations