Geometry & MOs

Info

ID:	42051
PubChem CID:	8148229
Reduced:	O2S2N3C20H20 (1)
Stoich.:	A2B2C3D20E20 (1)
Weight, g/mol:	364.169488
ΔH_f, kcal/mol:	24.95
Dipole, Da:	9.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884902
Charge, e:	1

Chem-info

IUPAC name:

(4-methoxy-4-oxobutyl)-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CCOC4=CC=CC=C4

DOS

IR

Vibrations