Geometry & MOs

Info

ID:	80401
PubChem CID:	49834307
Reduced:	SN4O11C35H46 (1)
Stoich.:	AB4C11D35E46 (1)
Weight, g/mol:	357.174022
ΔH_f, kcal/mol:	-451.65
Dipole, Da:	1.91
IP(EA), eV:	-9.75(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C1=CC=CC=C1)NC(=O)[C@H](CC(=O)OCC)NC(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations