Geometry & MOs

Info

ID:	297841
PubChem CID:	117633532
Reduced:	N3C39H43 (1)
Stoich.:	A3B39C43 (1)
Weight, g/mol:	432.127441
ΔH_f, kcal/mol:	83.73
Dipole, Da:	0.91
IP(EA), eV:	-9.24(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(chloroamino)-3-(hydroxymethyl)-1-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]butane-1,4-diol

Drug info:

PubChemData

Smile

CCCCCCC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)CCCCCC

DOS

IR

Vibrations