Geometry & MOs

Info

ID:	86122
PubChem CID:	49882029
Reduced:	O3S3N4C22H24 (1)
Stoich.:	A3B3C4D22E24 (1)
Weight, g/mol:	403.156577
ΔH_f, kcal/mol:	-39.29
Dipole, Da:	7.32
IP(EA), eV:	-8.71(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)CSC4=CC=CC=C4

DOS

IR

Vibrations