Geometry & MOs

Info

ID:

414907

PubChem CID:

135087879

Reduced:

ON5C15H17 (1)

Stoich.:

AB5C15D17 (1)

Weight, g/mol:

688.369681

ΔHf, kcal/mol:

49.13

Dipole, Da:

7.56

IP(EA), eV:

 -8.76(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzotriazol-2-yl)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C3=CC=CC(=N3)C#N

DOS

IR

Vibrations