3DMET: B00088

Universal description

 
Entry B00088
Name 2-Oxoadipate; 2-Oxoadipic acid
Formula C6H8O5
Weight 160.037
Canonical SMILES [OH-]C(=O)CCCC(=O)C(=O)[OH-]
InChI 1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h8,10H,1-3H2/q-2
CASRN® 3184-35-8
COMPOUND C00322
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 158.109
LogP(o/w) -0.285
SlogP -2.7744
LogS -0.40008
SMR 2.8872
TPSA (A2) 97.33
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 16
   Single bonds 13
   Rotatable single bonds 5
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 136.125
ASA (A2) 340.352
VSA (A2) 172.101
Density 1.17631
Diameter 7
Dipole (debye) 0
Globularity 0.0315857
Potential energy (kcal/mol) 5.21113
   angle bend energy 14.8965
   electrostatic energy -23.4584
   non-bond energy -15.9523
   out-of-plane energy 0
   solvation energy -318.579
   bond stretch-bend energy -2.47605
   torsion energy -3.26842
   Van del Waals energy 7.50609

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry