Geometry & MOs

Info

ID:

297160

PubChem CID:

117610991

Reduced:

N10O19C39H64 (1)

Stoich.:

A10B19C39D64 (1)

Weight, g/mol:

480.106312

ΔHf, kcal/mol:

-664.41

Dipole, Da:

10.78

IP(EA), eV:

 -9.64(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-4-[(E)-1-cyclobutyl-2-(4-formylphenyl)-2-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=C(C(=CC(=C1NCCOCCOCCNC(=O)CON)[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCNC(=O)CCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

DOS

IR

Vibrations