Geometry & MOs

Info

ID:	160053
PubChem CID:	57304512
Reduced:	O2N5C31H33 (1)
Stoich.:	A2B5C31D33 (1)
Weight, g/mol:	313.123798
ΔH_f, kcal/mol:	29.87
Dipole, Da:	7.71
IP(EA), eV:	-8.58(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CN=C(N)NC2CCCC3=C2C=C(C=C3)OCC4=CC5=C(C=C4)C=C(C=C5)C(=N)N

DOS

IR

Vibrations