Geometry & MOs

Info

ID:

135024

PubChem CID:

51799938

Reduced:

BrON6H10C14 (1)

Stoich.:

ABC6D10E14 (1)

Weight, g/mol:

444.204907

ΔHf, kcal/mol:

167.29

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.476293

Charge, e:

 0

Chem-info

IUPAC name:

(NZ)-N-[(1S,21S,22R)-22-phenyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.02,7.015,20]pentacosa-2,4,6,15,17,19-hexaen-23-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[C@]2([C@H]3[C@](C3(C#N)C#N)(C(=[N+]2N)N)C#N)O)Br

DOS

IR

Vibrations