Geometry & MOs

Info

ID:	230332
PubChem CID:	87570668
Reduced:	SCl2N2F4O10H34C40 (1)
Stoich.:	AB2C2D4E10F34G40 (1)
Weight, g/mol:	440.17948
ΔH_f, kcal/mol:	-479.42
Dipole, Da:	8.69
IP(EA), eV:	-8.97(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

acetyl acetate;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Drug info:

Smile

C[C@@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl.CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F

DOS

IR

Vibrations