Geometry & MOs

Info

ID:

308712

PubChem CID:

126522408

Reduced:

N7O33C60H106 (1)

Stoich.:

A7B33C60D106 (1)

Weight, g/mol:

423.180758

ΔHf, kcal/mol:

-1496.37

Dipole, Da:

11.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759847

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3E)-3-pyrrolo[2,3-b]pyridin-2-ylidene-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]cyclopentanecarboxamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCOCCOCCOCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)[O-])NC(=O)COCCOCCOCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O

DOS

IR

Vibrations