Geometry & MOs

Info

ID:

82794

PubChem CID:

49856539

Reduced:

NO3C18H19 (1)

Stoich.:

AB3C18D19 (1)

Weight, g/mol:

531.326837

ΔHf, kcal/mol:

-93.88

Dipole, Da:

3.93

IP(EA), eV:

 -9.47(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-methylphenyl)-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]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(CC(=O)OC)NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations