Geometry & MOs

Info

ID:

127222

PubChem CID:

50995064

Reduced:

FN6O6C38H47 (1)

Stoich.:

AB6C6D38E47 (1)

Weight, g/mol:

475.193215

ΔHf, kcal/mol:

-246.49

Dipole, Da:

9.87

IP(EA), eV:

 -9.02(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile

Drug info:

PubChemData

Smile

CN1CC(=O)N2C[C@H](C[C@H]2COC3=C(C=C(C=C3)F)C(=O)N([C@H](CCC1=O)C(=O)NCCCN(C)C)C)NC(=O)CC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations