Geometry & MOs

Info

ID:

81620

PubChem CID:

49854931

Reduced:

N3O4C47H55 (1)

Stoich.:

A3B4C47D55 (1)

Weight, g/mol:

510.263777

ΔHf, kcal/mol:

-32.91

Dipole, Da:

3.21

IP(EA), eV:

 -8.4(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-ethylurea

Drug info:

PubChemData

Smile

CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCN1C2=C(C(=CC=C2)N3CCN(CC3)CC4=CC(=CC=C4)C5=CC=CC=C5)OC1=O

DOS

IR

Vibrations