Geometry & MOs

Info

ID:	308432
PubChem CID:	125327884
Reduced:	ClON3C4H6 (1)
Stoich.:	ABC3D4E6 (1)
Weight, g/mol:	499.167811
ΔH_f, kcal/mol:	6.91
Dipole, Da:	4.78
IP(EA), eV:	-10.5(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4aR,5S)-5-(1,3-diphenylpyrazol-4-yl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-4aH-pyrido[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CN1[C@H](N=NC1=O)CCl

DOS

IR

Vibrations