Geometry & MOs

Info

ID:	9693
PubChem CID:	92416
Reduced:	ClO2N3C14H18 (1)
Stoich.:	AB2C3D14E18 (1)
Weight, g/mol:	295.108754
ΔH_f, kcal/mol:	-39.49
Dipole, Da:	4.76
IP(EA), eV:	-9.31(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]([C@@H](N1C=NC=N1)OC2=CC=C(C=C2)Cl)O

DOS

IR

Vibrations