Geometry & MOs

Info

ID:	314965
PubChem CID:	126624047
Reduced:	FO3N6H31C33 (1)
Stoich.:	AB3C6D31E33 (1)
Weight, g/mol:	434.166015
ΔH_f, kcal/mol:	-62.05
Dipole, Da:	7.43
IP(EA), eV:	-8.83(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)NC(=O)[C@@H]2CCC(CCN2C(=O)CN3C=C(C4=C3C=CC(=C4)C5=CC6=C(C=CC=N6)C=C5)C(=O)N)F

DOS

IR

Vibrations