3DMET: B00018

Universal description

 
Entry B00018
Name formaldehyde; methanal; oxomethane; oxomethylene; methylene oxide; formalin
Formula CH2O
Weight 30.0258
Canonical SMILES C=O
InChI 1/CH2O/c1-2/h1H2
KEGG C00067
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 30.026
LogP(o/w) -0.2
SlogP -0.1849
LogS 0.67571
SMR 0.7121
TPSA (A2) 17.07
Number of rings 0
Number of atoms 4
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 3
   Single bonds 2
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 33.625
ASA (A2) 147.898
VSA (A2) 52.2248
Density 0.892967
Diameter 1
Dipole (debye) 0.768957
Globularity 1.62122e-09
Potential energy (kcal/mol) 0.0546361
   angle bend energy 0.0608399
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 7.29442e-07
   solvation energy -8.47262
   bond stretch-bend energy -0.0167073
   torsion energy 0
   Van del Waals energy 0