Geometry & MOs

Info

ID:	296693
PubChem CID:	117588885
Reduced:	ClNO2C25H35 (1)
Stoich.:	ABC2D25E35 (1)
Weight, g/mol:	418.97508
ΔH_f, kcal/mol:	-72.15
Dipole, Da:	1.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.144107
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-bromo-2,6-difluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)OCC(C[N+]2(CCCCCC2)CC3=CC=CC=C3Cl)O)C

DOS

IR

Vibrations