Geometry & MOs

Info

ID:

432860

PubChem CID:

135172997

Reduced:

BrF2N10O18C60H85 (1)

Stoich.:

AB2C10D18E60F85 (1)

Weight, g/mol:

482.1615

ΔHf, kcal/mol:

-825.59

Dipole, Da:

18.39

IP(EA), eV:

 -8.32(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

cyclopropyl-[[5-[(3Z)-4-fluoro-3-[7-(furan-3-yl)imidazo[4,5-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]amino]methanol

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCN([C@@H](C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CBr

DOS

IR

Vibrations