Geometry & MOs

Info

ID:	42470
PubChem CID:	8149590
Reduced:	N3O3C22H29 (1)
Stoich.:	A3B3C22D29 (1)
Weight, g/mol:	422.214033
ΔH_f, kcal/mol:	-108.24
Dipole, Da:	8.17
IP(EA), eV:	-7.98(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-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(NC(=C1C(=O)OC)C)C(=O)[C@H](C)NC2=CC=C(C=C2)N3CCCCC3

DOS

IR

Vibrations