Geometry & MOs

Info

ID:	42047
PubChem CID:	8148224
Reduced:	SO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	384.174573
ΔH_f, kcal/mol:	-47.94
Dipole, Da:	3.19
IP(EA), eV:	-8.62(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCCOC4=CC=CC=C4

DOS

IR

Vibrations