Geometry & MOs

Info

ID:	443985
PubChem CID:	135260931
Reduced:	FO2N5C21H24 (1)
Stoich.:	AB2C5D21E24 (1)
Weight, g/mol:	412.202302
ΔH_f, kcal/mol:	-55.31
Dipole, Da:	3.73
IP(EA), eV:	-8.56(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)CC(C(=O)N4CCNCC4)N)F

DOS

IR

Vibrations