Geometry & MOs

Info

ID:	42567
PubChem CID:	8149713
Reduced:	O2N3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	303.140533
ΔH_f, kcal/mol:	-16.8
Dipole, Da:	1.53
IP(EA), eV:	-8.81(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1OC)N[C@H](C)C(=O)NC2=CC=CC=C2C#N

DOS

IR

Vibrations