Geometry & MOs

Info

ID:	42827
PubChem CID:	8150063
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	368.179659
ΔH_f, kcal/mol:	-17.3
Dipole, Da:	2.78
IP(EA), eV:	-8.53(-0.76)
Spin(S_z, S²):	None, None
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]-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCC4=CC=C(C=C4)C

DOS

IR

Vibrations