Geometry & MOs

Info

ID:	134450
PubChem CID:	51698856
Reduced:	NO6C16H16 (1)
Stoich.:	AB6C16D16 (1)
Weight, g/mol:	431.133587
ΔH_f, kcal/mol:	-161.8
Dipole, Da:	4.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866809
Charge, e:	0

Chem-info

IUPAC name:

[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)OCC)OCC(=O)[O-]

DOS

IR

Vibrations