Geometry & MOs

Info

ID:	173252
PubChem CID:	75611639
Reduced:	NO10C36H53 (1)
Stoich.:	AB10C36D53 (1)
Weight, g/mol:	455.158739
ΔH_f, kcal/mol:	-431.93
Dipole, Da:	6.97
IP(EA), eV:	-8.95(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC1CC2C3CCC(C3(C(CC2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O

DOS

IR

Vibrations