Geometry & MOs

Info

ID:	299401
PubChem CID:	117682815
Reduced:	SO3N5C22H27 (1)
Stoich.:	AB3C5D22E27 (1)
Weight, g/mol:	449.133317
ΔH_f, kcal/mol:	-67.01
Dipole, Da:	4.73
IP(EA), eV:	-8.74(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2CCN(CC2)C(=O)NC3=NC4=C(S3)C=C(C(=C4)C)C)[C@@H](CO)O

DOS

IR

Vibrations