Geometry & MOs

Info

ID:	132866
PubChem CID:	51434018
Reduced:	SO3N5C26H26 (1)
Stoich.:	AB3C5D26E26 (1)
Weight, g/mol:	354.127224
ΔH_f, kcal/mol:	24.86
Dipole, Da:	7.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.225739
Charge, e:	1

Chem-info

IUPAC name:

[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(2R)-2-hydroxypropyl]azanium

Drug info:

PubChemData

Smile

CCCC1=NN2C(=C(C(=O)N=C2S1)C=C3C=[N+](C4=CC=CC=C43)CCOC5=CC=CC=C5OC)N

DOS

IR

Vibrations