Geometry & MOs

Info

ID:

164609

PubChem CID:

74426008

Reduced:

PN8O8C109H141 (1)

Stoich.:

AB8C8D109E141 (1)

Weight, g/mol:

333.153624

ΔHf, kcal/mol:

-193.62

Dipole, Da:

5.7

IP(EA), eV:

 -7.68(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[2-(1-methoxyethyl)phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyridine

Drug info:

PubChemData

Smile

CCCCCCC1=C(C2=C(C3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)CCCCCC)C)C6=CC=C(C=C6)C#CC7CN(C(=O)NC7=O)C8CC(C(O8)COC(C9=CC=CC=C9)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)OP(N(C(C)C)C(C)C)OCCC#N)C)CCCCCC)CCCCCC)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C

DOS

IR

Vibrations