Geometry & MOs

Info

ID:

81090

PubChem CID:

49854339

Reduced:

SN5O7C57H62 (1)

Stoich.:

AB5C7D57E62 (1)

Weight, g/mol:

509.113582

ΔHf, kcal/mol:

-112.92

Dipole, Da:

10.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.516892

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-[4-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CCN\1C2=C(C=C(C=C2)[N+](=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)C5=CC=CS5)CCCCCC(=O)NCCCCC(C(=O)O)NC(=O)OC6C7=CC=CC=C7C8=CC=CC=C68)(C)C

DOS

IR

Vibrations