Geometry & MOs

Info

ID:

225822

PubChem CID:

87226457

Reduced:

O2N3H11C13 (1)

Stoich.:

A2B3C11D13 (1)

Weight, g/mol:

418.392314

ΔHf, kcal/mol:

42.65

Dipole, Da:

4.11

IP(EA), eV:

-8.46(-1.96)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(NE)-N-[(3R,3aR,5aS,6R,9aS,9bS)-6-(4-aminobutyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

CN1/C(=C/2\C=C3C=CC=CC3=N2)/C=C(N1)C(=O)O

DOS

IR

Vibrations