Geometry & MOs

Info

ID:	444060
PubChem CID:	135261187
Reduced:	BrO2N4C22H25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	438.217952
ΔH_f, kcal/mol:	-27.24
Dipole, Da:	2.37
IP(EA), eV:	-8.85(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(4-cyclopropylpiperazin-1-yl)-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)[C@H](CC2=CC=C(C=C2)OC3=C4C(=CNC4=NC=C3)Br)N

DOS

IR

Vibrations