Geometry & MOs

Info

ID:	161402
PubChem CID:	57391558
Reduced:	F2Cl3O4N5C33H36 (1)
Stoich.:	A2B3C4D5E33F36 (1)
Weight, g/mol:	263.096503
ΔH_f, kcal/mol:	-200.44
Dipole, Da:	5.61
IP(EA), eV:	-9.23(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-acetamido-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CCNCC(F)F)Cl)C5CC5)Cl

DOS

IR

Vibrations