Geometry & MOs

Info

ID:	242676
PubChem CID:	98457869
Reduced:	N3O5C29H39 (1)
Stoich.:	A3B5C29D39 (1)
Weight, g/mol:	396.166077
ΔH_f, kcal/mol:	-173.04
Dipole, Da:	2.27
IP(EA), eV:	-8.38(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,7S)-3-acetamido-N-[3-(trifluoromethoxy)phenyl]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)N1[C@H]([C@]23C=C[C@H](O2)[C@@H]([C@H]3C1=O)C(=O)NC4=CC=C(C=C4)OC)C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C

DOS

IR

Vibrations