Geometry & MOs

Info

ID:	44417
PubChem CID:	10503438
Reduced:	IO7C15H25 (1)
Stoich.:	AB7C15D25 (1)
Weight, g/mol:	444.164499
ΔH_f, kcal/mol:	-304.84
Dipole, Da:	1.96
IP(EA), eV:	-9.76(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]amino]-6-oxopyridazin-1-yl]acetate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H]([C@@H]2[C@@H]([C@H](O1)CI)O[C@]3(CCCC[C@@]3(O2)OC)OC)O

DOS

IR

Vibrations