Geometry & MOs

Info

ID:	42181
PubChem CID:	8149278
Reduced:	SO2N4C20H29 (1)
Stoich.:	AB2C4D20E29 (1)
Weight, g/mol:	388.193297
ΔH_f, kcal/mol:	-75.83
Dipole, Da:	16.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830475
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CCCN4CCCC4=O

DOS

IR

Vibrations