Geometry & MOs

Info

ID:	327008
PubChem CID:	126688847
Reduced:	N2O6C29H40 (2)
Stoich.:	A2B6C29D40 (2)
Weight, g/mol:	253.098394
ΔH_f, kcal/mol:	-483.19
Dipole, Da:	6.06
IP(EA), eV:	-8.07(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(dimethylamino)-2-hydroxy-4-oxoheptane-3-sulfonic acid

Drug info:

Smile

CC1=C(C(CC(C1=O)OC(=O)CNC(=O)NCC(=O)OC(C)(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CNC(=O)NCC(=O)OC(C)(C)C)C)\C)\C)/C)/C

DOS

IR

Vibrations