Geometry & MOs

Info

ID:	444054
PubChem CID:	135261177
Reduced:	SN3O5H23C24 (1)
Stoich.:	AB3C5D23E24 (1)
Weight, g/mol:	487.238353
ΔH_f, kcal/mol:	-108.56
Dipole, Da:	5.75
IP(EA), eV:	-8.84(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[3-fluoro-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CN=C32)OC4=CC=C(C=C4)CC(C(=O)OC)N

DOS

IR

Vibrations