Geometry & MOs

Info

ID:	229477
PubChem CID:	87567800
Reduced:	NS2O3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	410.215197
ΔH_f, kcal/mol:	-70.26
Dipole, Da:	2.77
IP(EA), eV:	-9.18(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol

Drug info:

PubChemData

Smile

C1COC(=O)[C@H]1NC(=O)CSC(=S)C2=CC=CC=C2

DOS

IR

Vibrations