Geometry & MOs

Info

ID:

393102

PubChem CID:

135019380

Reduced:

NNaO2H20C43 (1)

Stoich.:

ABC2D20E43 (1)

Weight, g/mol:

583.157229

ΔHf, kcal/mol:

292.84

Dipole, Da:

23.84

IP(EA), eV:

 -7.31(-2.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(23-hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,19(27),21,24,28,32,36-heptadecaenylamino)butanoic acid

Drug info:

PubChemData

Smile

C1C2=CC3=C4C5=C2C6=C1C=C7CC8=C9C1=C2C%10=C%11C%12=C2C2=C9C7=C6C2=C5C%12=C4C2=C%11C(CC%10=CC1=C8)(C=C2C3)NCCCC(=O)[O-].[Na+]

DOS

IR

Vibrations