Geometry & MOs

Info

ID:	335582
PubChem CID:	127254444
Reduced:	ClNO5H28C36 (1)
Stoich.:	ABC5D28E36 (1)
Weight, g/mol:	349.071883
ΔH_f, kcal/mol:	-3.17
Dipole, Da:	5.81
IP(EA), eV:	-8.5(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C3(C4N2C5=C(C=C4)C=C(C=C5)Cl)C(=O)C6=CC=CC=C6C3=O)C7=CC(=C(C=C7)OC)OC

DOS

IR

Vibrations