Geometry & MOs

Info

ID:

429449

PubChem CID:

135169498

Reduced:

SO3N6C25H28 (1)

Stoich.:

AB3C6D25E28 (1)

Weight, g/mol:

503.191501

ΔHf, kcal/mol:

-28.13

Dipole, Da:

6.21

IP(EA), eV:

 -8.41(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-N-[4-[[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine

Drug info:

PubChemData

Smile

CC1=NC=CC(=N1)NC2=NC=CC(=C2)COC3=CC(=C4C(=C3)SC(=N4)N[C@H]5CCCC[C@@H]5O)OC

DOS

IR

Vibrations