Geometry & MOs

Info

ID:	447005
PubChem CID:	135279464
Reduced:	BrOSN2C14H21 (1)
Stoich.:	ABCD2E14F21 (1)
Weight, g/mol:	549.230885
ΔH_f, kcal/mol:	22.93
Dipole, Da:	2.85
IP(EA), eV:	-7.06(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-[4-[3-fluoro-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CN(C2=NC=CC(=C12)Br)COCCS(C)(C)C

DOS

IR

Vibrations