Geometry & MOs

Info

ID:

327931

PubChem CID:

126691412

Reduced:

ON5H17C20 (1)

Stoich.:

AB5C17D20 (1)

Weight, g/mol:

738.275707

ΔHf, kcal/mol:

122.39

Dipole, Da:

4.25

IP(EA), eV:

 -9.38(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[13-[2-(4-methylpiperazine-1-carbonyl)phenyl]-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-6-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=NO1)CC2=NC3=CN=C4C=CC(=CC4=C3N2C5CCC5)C#N

DOS

IR

Vibrations