Geometry & MOs

Info

ID:	447013
PubChem CID:	135279543
Reduced:	ClSN4O6C27H37 (1)
Stoich.:	ABC4D6E27F37 (1)
Weight, g/mol:	436.202302
ΔH_f, kcal/mol:	-179.46
Dipole, Da:	4.23
IP(EA), eV:	-7.17(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2S)-2-amino-3-(3,4-dimethylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=NC=C(C=C1)OC2=CC(=NC3=C2C=CN3COCCS(C)(C)C)Cl)C(=O)OC

DOS

IR

Vibrations