Geometry & MOs

Info

ID:

442295

PubChem CID:

135251069

Reduced:

NC17H28 (2)

Stoich.:

AB17C28 (2)

Weight, g/mol:

593.258437

ΔHf, kcal/mol:

-17.22

Dipole, Da:

0.67

IP(EA), eV:

 -7.44(0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]butanamide

Drug info:

PubChemData

Smile

CCC(C)[C@H]1CC=CC(=C1N2CN(C=C2)C3=C(C=CC[C@@H]3C(CC)CC)C(CC)CC)C(CC)CC

DOS

IR

Vibrations