Geometry & MOs

Info

ID:	80209
PubChem CID:	49833538
Reduced:	BN3O5C23H23 (1)
Stoich.:	AB3C5D23E23 (1)
Weight, g/mol:	456.206781
ΔH_f, kcal/mol:	-196.64
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000891
Charge, e:	0

Chem-info

IUPAC name:

3-[(2R)-2-borono-2-[[2-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]acetyl]amino]ethyl]-2-hydroxybenzoate

Drug info:

PubChemData

Smile

B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3=CC=C(C=C3)C[N+]4=CC=CC=C4N)O

DOS

IR

Vibrations