Geometry & MOs

Info

ID:

83221

PubChem CID:

49857302

Reduced:

BClN2O4C35H40 (1)

Stoich.:

ABC2D4E35F40 (1)

Weight, g/mol:

602.251894

ΔHf, kcal/mol:

-202.34

Dipole, Da:

2.34

IP(EA), eV:

 -9.07(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-chlorophenyl)-3-[[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]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](CC4=CC=C(C=C4)C)NC(=O)CC(C5=CC(=CC=C5)Cl)NC(=O)C6=CC=CC=C6

DOS

IR

Vibrations