Geometry & MOs

Info

ID:	42832
PubChem CID:	8150069
Reduced:	OS2N3H19C20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	425.201122
ΔH_f, kcal/mol:	40.03
Dipole, Da:	2.56
IP(EA), eV:	-8.75(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-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

CC1=CC=C(C=C1)CN[C@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations