Geometry & MOs

Info

ID:	175929
PubChem CID:	75969405
Reduced:	NO3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	385.200156
ΔH_f, kcal/mol:	-68.77
Dipole, Da:	2.34
IP(EA), eV:	-8.17(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol

Drug info:

PubChemData

Smile

COC1=C(C=C2C=C(CCC2=C1)C=CC(=O)N3CCCCC3)OC4CC4

DOS

IR

Vibrations