Geometry & MOs

Info

ID:

440215

PubChem CID:

135230126

Reduced:

P3N12O18C28H39 (1)

Stoich.:

A3B12C18D28E39 (1)

Weight, g/mol:

264.114174

ΔHf, kcal/mol:

-741.17

Dipole, Da:

8.46

IP(EA), eV:

 -9.18(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(13S)-4-chloro-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene

Drug info:

PubChemData

Smile

C1C([C@@H](OC1N2C=C(C(=NC2=O)N)C#CCNC(=O)COCCOC(COC3=CC=CC(=C3)C(=O)NCCN)N=[N+]=[N-])COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCN=[N+]=[N-]

DOS

IR

Vibrations