Geometry & MOs

Info

ID:

12197

PubChem CID:

132168

Reduced:

O2N3C23H33 (1)

Stoich.:

A2B3C23D33 (1)

Weight, g/mol:

383.257277

ΔHf, kcal/mol:

-57.84

Dipole, Da:

5.8

IP(EA), eV:

 -8.38(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(13S)-10-butan-2-yl-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO

DOS

IR

Vibrations