Geometry & MOs

Info

ID:	42043
PubChem CID:	8148219
Reduced:	SO2N3C21H26 (1)
Stoich.:	AB2C3D21E26 (1)
Weight, g/mol:	384.174573
ΔH_f, kcal/mol:	-31.9
Dipole, Da:	5.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826318
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-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)[NH2+]CCOC4=CC=CC=C4

DOS

IR

Vibrations