Geometry & MOs

Info

ID:	407242
PubChem CID:	135079634
Reduced:	BNO2C22H28 (1)
Stoich.:	ABC2D22E28 (1)
Weight, g/mol:	463.202859
ΔH_f, kcal/mol:	-138.83
Dipole, Da:	5.44
IP(EA), eV:	-8.44(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[(E)-2-methyl-6-[(4-methylphenyl)sulfonylamino]hex-2-enyl]-2-prop-2-ynylpropanedioate

Drug info:

PubChemData

Smile

[B-]12([C@@H](CC(=[N+]1C3=CC=CC=C3)C)C4=CC=CC=C4)OC(C(O2)(C)C)(C)C

DOS

IR

Vibrations