Geometry & MOs

Info

ID:	42033
PubChem CID:	8148203
Reduced:	SO2N4C17H25 (1)
Stoich.:	AB2C4D17E25 (1)
Weight, g/mol:	348.161997
ΔH_f, kcal/mol:	-69.37
Dipole, Da:	11.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840681
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations