Geometry & MOs

Info

ID:	42773
PubChem CID:	8149987
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	367.171834
ΔH_f, kcal/mol:	-22.32
Dipole, Da:	2.43
IP(EA), eV:	-8.58(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N[C@H](C)C2=NC3=C(C4=C(S3)C[C@@H](CC4)C)C(=O)N2

DOS

IR

Vibrations