Geometry & MOs

Info

ID:

309968

PubChem CID:

126571466

Reduced:

FN10O15C58H65 (1)

Stoich.:

AB10C15D58E65 (1)

Weight, g/mol:

544.275073

ΔHf, kcal/mol:

-639.69

Dipole, Da:

23.74

IP(EA), eV:

 -8.95(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,5E)-N-(1-cyclohexylethenyl)-5-[(3Z)-3-[4-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

Drug info:

PubChemData

Smile

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CCCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCN8C(=O)C=CC8=O)O

DOS

IR

Vibrations