Geometry & MOs

Info

ID:

444214

PubChem CID:

135261730

Reduced:

ClSN11O12C61H76 (1)

Stoich.:

ABC11D12E61F76 (1)

Weight, g/mol:

645.195837

ΔHf, kcal/mol:

-432.8

Dipole, Da:

3.97

IP(EA), eV:

 -8.17(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3Z)-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]indol-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]-2-phenylacetamide

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)OCCN6CCCC6)CCl)OC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)N(C(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)C(=O)N

DOS

IR

Vibrations