Geometry & MOs

Info

ID:	42907
PubChem CID:	8150172
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	398.190223
ΔH_f, kcal/mol:	-45.63
Dipole, Da:	1.53
IP(EA), eV:	-8.64(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(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)N(C)CCOC4=CC=CC=C4

DOS

IR

Vibrations