Geometry & MOs

Info

ID:	165521
PubChem CID:	74560794
Reduced:	OCl2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	351.107519
ΔH_f, kcal/mol:	5.78
Dipole, Da:	6.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.905015
Charge, e:	0

Chem-info

IUPAC name:

4-methylsulfanyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azaniumyl]butanoate

Drug info:

PubChemData

Smile

C[NH+](C)CCCNCC(CN1C2=C(C=C(C=C2)Cl)C3=C1C=CC(=C3)Cl)O

DOS

IR

Vibrations