Geometry & MOs

Info

ID:

163957

PubChem CID:

74381069

Reduced:

O7N9C48H55 (1)

Stoich.:

A7B9C48D55 (1)

Weight, g/mol:

450.274324

ΔHf, kcal/mol:

-217.63

Dipole, Da:

5.92

IP(EA), eV:

 -8.54(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-(4-methylpiperazin-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-3-(4-phenoxyphenyl)urea

Drug info:

PubChemData

Smile

CC(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)N

DOS

IR

Vibrations