Geometry & MOs

Info

ID:	435083
PubChem CID:	135180137
Reduced:	Cl2N4O5C23H24 (1)
Stoich.:	A2B4C5D23E24 (1)
Weight, g/mol:	487.166725
ΔH_f, kcal/mol:	-124.25
Dipole, Da:	7.19
IP(EA), eV:	-8.62(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxopyrano[3,4-d]pyrimidin-2-yl]amino]piperidin-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(C1Cl)C2=CC3=CN=C(C=C3C(=O)O2)N[C@@H]4CNC[C@@H]4NC(=O)C=C)Cl)OC

DOS

IR

Vibrations