Geometry & MOs

Info

ID:

328027

PubChem CID:

126691783

Reduced:

N3O3F6H29C31 (1)

Stoich.:

A3B3C6D29E31 (1)

Weight, g/mol:

639.183483

ΔHf, kcal/mol:

-342.27

Dipole, Da:

5.72

IP(EA), eV:

 -8.62(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

3-[13-(2-carboxyphenyl)-20-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-3(12),4,10,13,15,21-hexaen-6-yl]propane-1-sulfinate

Drug info:

PubChemData

Smile

CC1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=CC(=C4)C5CC5)OC)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations