Geometry & MOs

Info

ID:

312348

PubChem CID:

126604370

Reduced:

SN5O7C37H65 (1)

Stoich.:

AB5C7D37E65 (1)

Weight, g/mol:

457.166251

ΔHf, kcal/mol:

-382.1

Dipole, Da:

4.7

IP(EA), eV:

 -9.32(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyanoprop-2-enamide

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)CC(C)C

DOS

IR

Vibrations