Geometry & MOs

Info

ID:

438642

PubChem CID:

135228386

Reduced:

N9O12C46H77 (1)

Stoich.:

A9B12C46D77 (1)

Weight, g/mol:

493.18014

ΔHf, kcal/mol:

-601.02

Dipole, Da:

10.14

IP(EA), eV:

 -9.28(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-(4-iodopentanoyl)-5-(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-4-methylpentan-1-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)NC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1=CC=C(C=C1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCC(=O)O

DOS

IR

Vibrations