3DMET: B01131

Universal description

 
Entry B01131
Name CO2; Carbon dioxide
Formula CO2
Weight 43.9898
Canonical SMILES OC#[O+]
InChI 1/CO2/c2-1-3/p+1
CASRN® 124-38-9
COMPOUND C00011
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 45.017
LogP(o/w) -0.051
SlogP -0.674096
LogS 0.5134
SMR 0.67933
TPSA (A2) 20.23
Number of rings 0
Number of atoms 4
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 3
   Single bonds 2
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 33.875
ASA (A2) 148.782
VSA (A2) 50.6581
Density 1.29916
Diameter 2
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 9.89629
   angle bend energy 0
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -93.1529
   bond stretch-bend energy 0
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry