Geometry & MOs

Info

ID:	40789
PubChem CID:	8144700
Reduced:	SO2N4C14H19 (1)
Stoich.:	AB2C4D14E19 (1)
Weight, g/mol:	306.115047
ΔH_f, kcal/mol:	-49.18
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808902
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylamino]acetamide

Drug info:

PubChemData

Smile

CNC(=O)C[NH2+]CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1

DOS

IR

Vibrations