Geometry & MOs

Info

ID:	179387
PubChem CID:	76475869
Reduced:	PN4O10C35H56 (1)
Stoich.:	AB4C10D35E56 (1)
Weight, g/mol:	427.058186
ΔH_f, kcal/mol:	-496.43
Dipole, Da:	10.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762276
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-(methyldisulfanyl)-2-[(4-phenoxyphenyl)sulfonylamino]butanoic acid

Drug info:

PubChemData

Smile

CCCCC(CP(=O)(OC)OC(C)C(=O)[N+]1(CCCC1C)C(=O)O)NC(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)C3CCC3

DOS

IR

Vibrations