Geometry & MOs

Info

ID:	235797
PubChem CID:	92710661
Reduced:	FN2O2C25H27 (1)
Stoich.:	AB2C2D25E27 (1)
Weight, g/mol:	408.221306
ΔH_f, kcal/mol:	-91.55
Dipole, Da:	7.65
IP(EA), eV:	-8.69(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[[(2S)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1CC2=CC(=CC=C2)F)C)C(=O)O)CN[C@H]3CCCC4=CC=CC=C34

DOS

IR

Vibrations