Geometry & MOs

Info

ID:	313742
PubChem CID:	126617386
Reduced:	ClFSO2N5H11C17 (1)
Stoich.:	ABCD2E5F11G17 (1)
Weight, g/mol:	346.117824
ΔH_f, kcal/mol:	-14.17
Dipole, Da:	5.08
IP(EA), eV:	-9.06(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[4-(4-acetylphenyl)-3-aminopyrazol-1-yl]-1H-pyrido[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1OCC2=NC(=O)C3=C(N2)C(=NC=C3)C4=CSC(=N4)N)Cl)F

DOS

IR

Vibrations