Geometry & MOs

Info

ID:	42473
PubChem CID:	8149595
Reduced:	SN2O4C22H22 (1)
Stoich.:	AB2C4D22E22 (1)
Weight, g/mol:	422.214033
ΔH_f, kcal/mol:	-76.46
Dipole, Da:	2.7
IP(EA), eV:	-8.3(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-1-(4-piperidin-1-ylanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1CN(CN2C(=O)C3=CC=CO3)C[C@H]4COC5=CC=CC=C5O4)C

DOS

IR

Vibrations