Geometry & MOs

Info

ID:

82973

PubChem CID:

49856913

Reduced:

ClN3O3H14C15 (1)

Stoich.:

AB3C3D14E15 (1)

Weight, g/mol:

586.281444

ΔHf, kcal/mol:

-69.35

Dipole, Da:

4.91

IP(EA), eV:

 -9.76(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-fluorophenyl)-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

COC(=O)CC(C1=CC(=CC=C1)Cl)NC(=O)C2=NC=CN=C2

DOS

IR

Vibrations