Geometry & MOs

Info

ID:	321998
PubChem CID:	126667791
Reduced:	PN6O11C35H63 (2)
Stoich.:	AB6C11D35E63 (2)
Weight, g/mol:	217.988509
ΔH_f, kcal/mol:	-970.52
Dipole, Da:	7.02
IP(EA), eV:	-9.51(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-formyloxy-2-hydroxybenzenesulfonic acid

Drug info:

Smile

CCCCOCC1[C@H]([C@@H](C([C@H](O1)OCCCCCCNC(=O)OCC2=CC=CC=C2)N=[N+]=[N-])OCCCC)OP(=O)(O[C@@H]3C([C@H]([C@@H](C(O3)COCCCC)OP(=O)(O[C@@H]4C(C([C@@H](C(O4)COCCCC)OC(=O)C)OCCCC)N=[N+]=[N-])ONC(C)(CC)CC)OCCCC)N=[N+]=[N-])ONC(C)(CC)CC

DOS

IR

Vibrations