Geometry & MOs

Info

ID:

191184

PubChem CID:

78115939

Reduced:

F6N8O17C49H60 (1)

Stoich.:

A6B8C17D49E60 (1)

Weight, g/mol:

431.162725

ΔHf, kcal/mol:

-958.37

Dipole, Da:

18.52

IP(EA), eV:

 -9.14(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(3H-1,3-benzothiazol-2-ylidene)-6-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(propan-2-ylamino)pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCC(=O)NCCCOCCOCCOCCCNC(=O)C1=CC=CC2=C1C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations