Geometry & MOs

Info

ID:	314974
PubChem CID:	126624063
Reduced:	O3N6H26C27 (1)
Stoich.:	A3B6C26D27 (1)
Weight, g/mol:	438.143172
ΔH_f, kcal/mol:	-2.4
Dipole, Da:	11.61
IP(EA), eV:	-8.18(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)NC(=O)[C@@H]2CCN2C(=O)CN3C=C(C4=C3C=CC(=C4)NC5=CN=CC=C5)C(=O)C

DOS

IR

Vibrations