Geometry & MOs

Info

ID:	80210
PubChem CID:	49833539
Reduced:	BN2O7C23H29 (1)
Stoich.:	AB2C7D23E29 (1)
Weight, g/mol:	457.214607
ΔH_f, kcal/mol:	-329.2
Dipole, Da:	11.18
IP(EA), eV:	-8.2(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

B([C@H](CC1=C(C(=CC=C1)C(=O)[O-])O)NC(=O)CC2=CC=C(C=C2)C[N+]3(CCOCC3)C)(O)O

DOS

IR

Vibrations