Geometry & MOs

Info

ID:

84815

PubChem CID:

49870093

Reduced:

NF2O2C36H54 (1)

Stoich.:

AB2C2D36E54 (1)

Weight, g/mol:

528.319937

ΔHf, kcal/mol:

-200.81

Dipole, Da:

1.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.216355

Charge, e:

 0

Chem-info

IUPAC name:

(2E,4E,7E,9Z,11Z)-13-[[1-[[(1Z,6Z)-4-hydroxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methoxy-6,8-dimethyl-13-oxotrideca-2,4,7,9,11-pentaenoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCC)OC)CC3=C(C=CC(=C3)F)F

DOS

IR

Vibrations