Geometry & MOs

Info

ID:	443983
PubChem CID:	135260928
Reduced:	SN5O5C34H41 (1)
Stoich.:	AB5C5D34E41 (1)
Weight, g/mol:	397.191403
ΔH_f, kcal/mol:	-135.03
Dipole, Da:	10.73
IP(EA), eV:	-8.72(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-piperazin-1-ylpropan-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)NCCN(C)C)NC(=O)C5CCCCC5

DOS

IR

Vibrations