Geometry & MOs

Info

ID:	40094
PubChem CID:	8143553
Reduced:	ClSN5C18H18 (1)
Stoich.:	ABC5D18E18 (1)
Weight, g/mol:	396.171202
ΔH_f, kcal/mol:	104.83
Dipole, Da:	3.79
IP(EA), eV:	-8.51(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(S)-(4-methylphenyl)-phenylmethyl]-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations