Geometry & MOs

Info

ID:	436451
PubChem CID:	135203081
Reduced:	O10N11C62H107 (1)
Stoich.:	A10B11C62D107 (1)
Weight, g/mol:	536.33829
ΔH_f, kcal/mol:	-598.45
Dipole, Da:	16.97
IP(EA), eV:	-9.17(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-hydroxy-4-icosoxy-4-oxobutanoyl)oxypropane-1-sulfonic acid

Drug info:

Smile

CCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations