Geometry & MOs

Info

ID:

296763

PubChem CID:

117591791

Reduced:

NSO22C69H113 (1)

Stoich.:

ABC22D69E113 (1)

Weight, g/mol:

912.249886

ΔHf, kcal/mol:

-1003.69

Dipole, Da:

6.85

IP(EA), eV:

 -8.68(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;naphthalene-1,5-disulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(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)OC(=O)CC)(C)O)C)C)O)(C)O.COC1=CC=C(C=C1)C(C=C)C2=CC(=O)C(=CC2=O)OC

DOS

IR

Vibrations