Geometry & MOs

Info

ID:

312345

PubChem CID:

126604360

Reduced:

SN5O8C34H57 (1)

Stoich.:

AB5C8D34E57 (1)

Weight, g/mol:

483.181901

ΔHf, kcal/mol:

-385.66

Dipole, Da:

4.23

IP(EA), eV:

 -9.3(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)NC2(CCCCC2)[C@@H]3OCCS3(=O)=O)C(C)C

DOS

IR

Vibrations