Geometry & MOs

Info

ID:	312346
PubChem CID:	126604362
Reduced:	FO2N7H22C26 (1)
Stoich.:	AB2C7D22E26 (1)
Weight, g/mol:	478.211724
ΔH_f, kcal/mol:	49.86
Dipole, Da:	6.99
IP(EA), eV:	-9.14(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]but-2-enenitrile

Drug info:

PubChemData

Smile

C=C(C#N)C(=O)N1CCC[C@@H]1CN2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5F)N

DOS

IR

Vibrations