Geometry & MOs

Info

ID:	42476
PubChem CID:	8149599
Reduced:	N3O6H11C16 (1)
Stoich.:	A3B6C11D16 (1)
Weight, g/mol:	422.214033
ΔH_f, kcal/mol:	-43.86
Dipole, Da:	5.62
IP(EA), eV:	-9.73(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C(=C2)[C@H](C3=NN=C(O3)C4=CC=CC=C4)O)[N+](=O)[O-]

DOS

IR

Vibrations