Geometry & MOs

Info

ID:

233407

PubChem CID:

89856006

Reduced:

FSN5O5C25H28 (1)

Stoich.:

ABC5D5E25F28 (1)

Weight, g/mol:

428.197217

ΔHf, kcal/mol:

-164.25

Dipole, Da:

12.76

IP(EA), eV:

 -8.85(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N'-(2-cyanoethyl)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbohydrazide

Drug info:

PubChemData

Smile

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)NNC5=CC=C(C=C5)S(=O)(=O)C

DOS

IR

Vibrations