Geometry & MOs

Info

ID:

214456

PubChem CID:

85083068

Reduced:

O7H28C33 (1)

Stoich.:

A7B28C33 (1)

Weight, g/mol:

536.227099

ΔHf, kcal/mol:

-161.53

Dipole, Da:

7.38

IP(EA), eV:

 -9.26(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxy-2-[7-(hydroxymethyl)-12-[(4-methylpiperazin-1-yl)methyl]-8-oxo-16,19-dioxa-2,9-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,11,13,15(20)-heptaen-6-yl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC=C2OCC(COC3=CC=CC(=C3C(=O)C=CC4=CC=CC=C4)O)O)O

DOS

IR

Vibrations