Geometry & MOs

Info

ID:	141525
PubChem CID:	52888866
Reduced:	ClO5H15C19 (1)
Stoich.:	AB5C15D19 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-155.72
Dipole, Da:	5.9
IP(EA), eV:	-9.55(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CC(=O)O2)COC3=C(C=C(C=C3)C(=O)OC)Cl

DOS

IR

Vibrations