Geometry & MOs

Info

ID:

59050

PubChem CID:

24770586

Reduced:

BrN2O3H13C17 (1)

Stoich.:

AB2C3D13E17 (1)

Weight, g/mol:

712.327012

ΔHf, kcal/mol:

-39.73

Dipole, Da:

2.5

IP(EA), eV:

 -9.66(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)CC2=C(NNC2=O)C3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations