Geometry & MOs

Info

ID:

181502

PubChem CID:

76752805

Reduced:

BNO7C33H50 (1)

Stoich.:

ABC7D33E50 (1)

Weight, g/mol:

595.415652

ΔHf, kcal/mol:

-407.8

Dipole, Da:

3.42

IP(EA), eV:

 -9.45(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-butylphenyl)-N-[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]-4-oxo-2-[(propylcarbamoylamino)methyl]butanamide

Drug info:

PubChemData

Smile

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)NC(=O)C(CCC(=O)OCC4=CC=CC=C4)CC(=O)OC(C)(C)C

DOS

IR

Vibrations