Geometry & MOs

Info

ID:

169333

PubChem CID:

75090058

Reduced:

PN5O7C37H60 (1)

Stoich.:

AB5C7D37E60 (1)

Weight, g/mol:

531.104457

ΔHf, kcal/mol:

-328.12

Dipole, Da:

4.35

IP(EA), eV:

 -8.37(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[1-(3-chloro-4-cyanoanilino)-3-(4-cyanophenoxy)-2-methyl-1-oxopropan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CCC4(C5CCC6(C(C5C=CC4C3)CCC6C(C)CCCC(C)C)C)C)N=[N+]=[N-]

DOS

IR

Vibrations