3DMET: B00080

Universal description

 
Entry B00080
Name HCO3-; bicarbonate; hydrogen carbonate; acid carbonate
Formula CHO3
Weight 61.0159
Canonical SMILES OC(=O)[O-]
InChI 1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
KEGG C00288
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 61.016
LogP(o/w) 0.064
SlogP -1.1123
LogS 0.48868
SMR 0.80248
TPSA (A2) 60.36
Number of rings 0
Number of atoms 5
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 4
   Single bonds 3
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 40.625
ASA (A2) 167.457
VSA (A2) 62.4058
Density 1.50193
Diameter 2
Dipole (debye) 0.749471
Globularity 5.45302e-08
Potential energy (kcal/mol) -35.2967
   angle bend energy 13.5793
   electrostatic energy -50.4182
   non-bond energy -49.5114
   out-of-plane energy 2.41045e-05
   solvation energy -84.8457
   bond stretch-bend energy 0.419018
   torsion energy 3.99267e-06
   Van del Waals energy 0.906793