Geometry & MOs

Info

ID:	135786
PubChem CID:	51935339
Reduced:	ClN3O5H16C19 (1)
Stoich.:	AB3C5D16E19 (1)
Weight, g/mol:	459.196706
ΔH_f, kcal/mol:	-127.08
Dipole, Da:	6.86
IP(EA), eV:	-9.07(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[(2-morpholin-4-ylpyridin-1-ium-4-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1[C@H](CN(C1=O)C2=CC(=CC=C2)Cl)C(=O)NNC(=O)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations