Geometry & MOs

Info

ID:	33217
PubChem CID:	7885438
Reduced:	SN2O4C22H22 (1)
Stoich.:	AB2C4D22E22 (1)
Weight, g/mol:	354.103814
ΔH_f, kcal/mol:	-97.24
Dipole, Da:	7.62
IP(EA), eV:	-9.16(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NCC(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)OC)C

DOS

IR

Vibrations