Geometry & MOs

Info

ID:

312332

PubChem CID:

126604321

Reduced:

O6N7C32H39 (1)

Stoich.:

A6B7C32D39 (1)

Weight, g/mol:

587.225658

ΔHf, kcal/mol:

-159.57

Dipole, Da:

2.8

IP(EA), eV:

 -9.31(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-5-cyclopropylpent-2-enenitrile

Drug info:

PubChemData

Smile

CC1=NOC(=C1)CC(=O)N[C@H]2CCN(C[C@@H]2C(=O)C[C@@H](C3=CC=CC=C3)C(=O)NC)C(=O)[C@H]4CCN(C4)C(=O)C5=NC=CN5C

DOS

IR

Vibrations