Geometry & MOs

Info

ID:	325945
PubChem CID:	126685709
Reduced:	N3H35C39 (1)
Stoich.:	A3B35C39 (1)
Weight, g/mol:	344.125988
ΔH_f, kcal/mol:	185.48
Dipole, Da:	5.05
IP(EA), eV:	-8.15(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate

Drug info:

PubChemData

Smile

CCCC1C(N(C2=CC=CC=C12)C3=CC(=CC(=C3)N4C5=CC=CC=C5C(=C4/C=C\C)C#C)C6=CC=CC=C6C#N)CC

DOS

IR

Vibrations