Geometry & MOs

Info

ID:	85258
PubChem CID:	49873170
Reduced:	O2N3C25H33 (1)
Stoich.:	A2B3C25D33 (1)
Weight, g/mol:	466.192629
ΔH_f, kcal/mol:	-55.43
Dipole, Da:	7.46
IP(EA), eV:	-8.96(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[2-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl]ethynyl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

C1CC(C1)C(=O)NC2CCC(CC2)CCN3C[C@H]4COC5=C([C@@H]4C3)C=C(C=C5)C#N

DOS

IR

Vibrations