Geometry & MOs

Info

ID:	133171
PubChem CID:	51486960
Reduced:	ClSO2N3C17H19 (1)
Stoich.:	ABC2D3E17F19 (1)
Weight, g/mol:	364.088651
ΔH_f, kcal/mol:	-20.54
Dipole, Da:	2.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877898
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate

Drug info:

PubChemData

Smile

CCCC1=CC(=NC(=N1)SCC(=O)N[C@@H](C)C2=CC=CC=C2Cl)[O-]

DOS

IR

Vibrations