Geometry & MOs

Info

ID:

81518

PubChem CID:

49854819

Reduced:

N5O6C34H39 (1)

Stoich.:

A5B6C34D39 (1)

Weight, g/mol:

494.232477

ΔHf, kcal/mol:

-161.58

Dipole, Da:

4.32

IP(EA), eV:

 -8.41(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CCOC(=O)C(N1C2=C(C(=CC=C2)N3CCN(CC3)CC4=CC(=CC=C4)C5=CC=CC=C5)OC1=O)OC(=O)N6CCN(CC6)C

DOS

IR

Vibrations