Geometry & MOs

Info

ID:	137826
PubChem CID:	52268000
Reduced:	SO2N3C13H18 (1)
Stoich.:	AB2C3D13E18 (1)
Weight, g/mol:	403.125609
ΔH_f, kcal/mol:	-22.9
Dipole, Da:	5.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788961
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

CC1=[N+](C=CN1)CCCNS(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations