Geometry & MOs

Info

ID:

82086

PubChem CID:

49855581

Reduced:

BClN2O4C31H40 (1)

Stoich.:

ABC2D4E31F40 (1)

Weight, g/mol:

550.276966

ΔHf, kcal/mol:

-229.95

Dipole, Da:

9.26

IP(EA), eV:

 -9.32(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-chlorophenyl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]benzamide

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC=CC=C4Cl)NC(=O)C5=CC=CC=C5

DOS

IR

Vibrations