Geometry & MOs

Info

ID:	41975
PubChem CID:	8148014
Reduced:	ClSO2N3C20H23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	403.112126
ΔH_f, kcal/mol:	-31.14
Dipole, Da:	8.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827969
Charge, e:	0

Chem-info

IUPAC name:

2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[NH+](CC1=C(C=CC(=C1)Cl)OC)CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations