3DMET: B00080

Universal description

 
Entry B00080
Name HCO3-; Bicarbonate; Hydrogencarbonate; Acid carbonate
Formula HCO3
Weight 60.9926
Canonical SMILES [O-]C(=O)[OH-]
InChI 1/CH2O3/c2-1(3)4/h2H,(H,3,4)/q-1/p-1
COMPOUND C00288
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 60.008
LogP(o/w) 0.185
SlogP -2.447
LogS 0.22823
SMR 0.5396
TPSA (A2) 63.19
Number of rings 0
Number of atoms 4
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 3
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 3
   Single bonds 2
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 41
ASA (A2) 171.825
VSA (A2) 63.7517
Density 1.4882
Diameter 2
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) -46.635
   angle bend energy 11.933
   electrostatic energy -58.9615
   non-bond energy -58.9801
   out-of-plane energy 0
   solvation energy -336.268
   bond stretch-bend energy -3.13454
   torsion energy -1.85284e-20
   Van del Waals energy -0.0186738

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry