Geometry & MOs

Info

ID:

82540

PubChem CID:

49856155

Reduced:

BClN3O4C30H39 (1)

Stoich.:

ABC3D4E30F39 (1)

Weight, g/mol:

547.321752

ΔHf, kcal/mol:

-219.57

Dipole, Da:

10.8

IP(EA), eV:

 -9.64(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(2-methoxyphenyl)-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

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=CN=CC=C5

DOS

IR

Vibrations