Geometry & MOs

Info

ID:

222895

PubChem CID:

85332971

Reduced:

N5O5C33H45 (1)

Stoich.:

A5B5C33D45 (1)

Weight, g/mol:

590.195241

ΔHf, kcal/mol:

-154.52

Dipole, Da:

2.72

IP(EA), eV:

 -8.78(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

10-chloro-11-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,12-tetraza-8-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-one

Drug info:

PubChemData

Smile

CCCC1=NN(C2C1N=C(N(C2=O)CCOC3=CC=C(C=C3)CC(C(=O)NC(CO)C4=CC=CC=C4)OCCC)CC)C

DOS

IR

Vibrations