Geometry & MOs

Info

ID:

215201

PubChem CID:

85084356

Reduced:

SN5O12C35H39 (1)

Stoich.:

AB5C12D35E39 (1)

Weight, g/mol:

753.392208

ΔHf, kcal/mol:

-252.47

Dipole, Da:

10.6

IP(EA), eV:

 -9.03(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]acetic acid

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations