Geometry & MOs

Info

ID:	308219
PubChem CID:	125321788
Reduced:	ClO3N4H19C22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	404.130697
ΔH_f, kcal/mol:	36.2
Dipole, Da:	2.64
IP(EA), eV:	-8.69(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1R,9aR)-2,3,4,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C2=C(N=N1)OC(=C([C@H]2C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC)C#N)N

DOS

IR

Vibrations