Geometry & MOs

Info

ID:	165628
PubChem CID:	74577704
Reduced:	N4O4C28H51 (1)
Stoich.:	A4B4C28D51 (1)
Weight, g/mol:	461.198442
ΔH_f, kcal/mol:	-214.89
Dipole, Da:	7.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755318
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)[NH2+]C2CC(C3C2(CCC(C3)(C)O)CCC(=O)NCCN4CCOCC4)(C)C

DOS

IR

Vibrations