Geometry & MOs

Info

ID:	83553
PubChem CID:	49857863
Reduced:	BrO3C21H27 (1)
Stoich.:	AB3C21D27 (1)
Weight, g/mol:	464.167415
ΔH_f, kcal/mol:	-124.28
Dipole, Da:	2.19
IP(EA), eV:	-8.54(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(2-methylphenyl)ethyl]boronic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]2[C@](CCCC2(C)C)(C3=C1OC4=C(C(=C(C=C34)O)O)Br)C

DOS

IR

Vibrations