Geometry & MOs

Info

ID:

128253

PubChem CID:

51036902

Reduced:

N4O9C44H67 (1)

Stoich.:

A4B9C44D67 (1)

Weight, g/mol:

531.158579

ΔHf, kcal/mol:

-355.03

Dipole, Da:

2.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.029636

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C\C(C)(C)C3=CC=CC=C3N(C)CCCCC(=O)NCCOCCOCCNCCO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C

DOS

IR

Vibrations