Geometry & MOs

Info

ID:

438224

PubChem CID:

135227918

Reduced:

OCl2N5H25C26 (1)

Stoich.:

AB2C5D25E26 (1)

Weight, g/mol:

505.285304

ΔHf, kcal/mol:

64.18

Dipole, Da:

9.27

IP(EA), eV:

 -8.57(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(3,5-dimethyltriazol-4-yl)-N-[(2Z,4E,7Z,9Z)-8-(fluoromethyl)-7-methyl-5-(2-methylbut-1-enyl)dodeca-2,4,7,9,11-pentaen-6-yl]-2-nitroaniline

Drug info:

PubChemData

Smile

CC1=C(N(N=N1)C)C2=CC3=C(C=C2)NC(N3C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)(C)OC

DOS

IR

Vibrations