Geometry & MOs

Info

ID:	444038
PubChem CID:	135261094
Reduced:	SN3O7C29H31 (1)
Stoich.:	AB3C7D29E31 (1)
Weight, g/mol:	504.10222
ΔH_f, kcal/mol:	-217.46
Dipole, Da:	7.31
IP(EA), eV:	-8.84(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-cyclohexyl-3-[4-[(3-iodo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(C)(CC1=CC=C(C=C1)OC2=C3C=CN(C3=NC=C2)S(=O)(=O)C4=CC=CC=C4)C(=O)OC

DOS

IR

Vibrations