Geometry & MOs

Info

ID:

441198

PubChem CID:

135233538

Reduced:

N5H31C46 (1)

Stoich.:

A5B31C46 (1)

Weight, g/mol:

378.386166

ΔHf, kcal/mol:

256.49

Dipole, Da:

4.12

IP(EA), eV:

 -8.82(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-5-[(1R,3aS,4R,5S,7aR)-4-ethyl-7a-methyl-5-(2-methylhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhexan-2-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=CC=CC(=C5)C6=CC=C(C=C6)C7=NC8=CC=CC=C8N7C9=CC=CC=C9

DOS

IR

Vibrations