Geometry & MOs

Info

ID:

317939

PubChem CID:

126647842

Reduced:

O3N18C57H62 (1)

Stoich.:

A3B18C57D62 (1)

Weight, g/mol:

545.297519

ΔHf, kcal/mol:

169.66

Dipole, Da:

3.32

IP(EA), eV:

 -8.76(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[4-[4-[[(E)-1-[(methylideneamino)-(morpholin-2-ylmethyl)amino]prop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol

Drug info:

PubChemData

Smile

CC1(COC1)C(C2=CC=C(C=C2)NC3=NC(=NC=N3)N4CCN(CC4)C5=NC=C(C=N5)CC6=CC=C(C=C6)C7=CC=CC(=C7)CC8=CN=C(N=C8)N9CCN(CC9)C1=NC=NC(=N1)NC1=CN=C(C=C1)O[C@H]1CCCNC1)O

DOS

IR

Vibrations