Geometry & MOs

Info

ID:	409787
PubChem CID:	135082572
Reduced:	BClNO2C21H35 (1)
Stoich.:	ABCD2E21F35 (1)
Weight, g/mol:	471.271152
ΔH_f, kcal/mol:	-206.48
Dipole, Da:	1.91
IP(EA), eV:	-10.24(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methyl-4-phenylmethoxypentanenitrile

Drug info:

PubChemData

Smile

B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)[C@@H]([C@H](C)CC(C)C#N)Cl

DOS

IR

Vibrations