Geometry & MOs

Info

ID:	33209
PubChem CID:	7885396
Reduced:	BrClO2C19H22 (1)
Stoich.:	ABC2D19E22 (1)
Weight, g/mol:	327.104148
ΔH_f, kcal/mol:	-88.17
Dipole, Da:	1.61
IP(EA), eV:	-9.22(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C12CC3CC(C1)CC(C3)C2)OC4=C(C=C(C=C4)Br)Cl

DOS

IR

Vibrations