Geometry & MOs

Info

ID:	133370
PubChem CID:	51516733
Reduced:	O2N5C23H25 (1)
Stoich.:	A2B5C23D25 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	62.58
Dipole, Da:	6.29
IP(EA), eV:	-8.69(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aS)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC(C)N1CC=C2[C@@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations