3DMET: B01131

Universal description

 
Entry B01131
Name CO2; carbon dioxide
Formula CO2
Weight 44.009
Canonical SMILES O=C=O
InChI 1/CO2/c2-1-3
KEGG C00011
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 44.009
LogP(o/w) -0.561
SlogP -0.5835
LogS 0.60344
SMR 0.5007
TPSA (A2) 34.14
Number of rings 0
Number of atoms 3
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 2
   Single bonds 0
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 32.875
ASA (A2) 146.77
VSA (A2) 51.2867
Density 1.33868
Diameter 2
Dipole (debye) 0.000688722
Globularity 1.09419e-20
Potential energy (kcal/mol) 0.000542306
   angle bend energy 1.91323e-05
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -1.37239
   bond stretch-bend energy 0
   torsion energy 0
   Van del Waals energy 0