Geometry & MOs

Info

ID:

169210

PubChem CID:

75075491

Reduced:

FN5O17C57H90 (1)

Stoich.:

AB5C17D57E90 (1)

Weight, g/mol:

325.167794

ΔHf, kcal/mol:

-825.01

Dipole, Da:

11.4

IP(EA), eV:

 -8.77(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(6-cyano-4a-ethynyl-1-methyl-7-oxo-2-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl)propanoic acid

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)NC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC(CN4CCN(CC4)C5=C(C=C6C(=C5)N(C=C(C6=O)C(=O)O)C7CC7)F)O)C)C)O)(C)O

DOS

IR

Vibrations