3DMET: B01453

Universal description

 
Entry B01453
Name methane; CH4
Formula CH4
Weight 16.0426
Canonical SMILES C
InChI 1/CH4/h1H4
KEGG C01438
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 16.043
LogP(o/w) 0.1089
SlogP 0.6361
LogS -0.35664
SMR 0.6731
TPSA (A2) 0
Number of rings 0
Number of atoms 5
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 1
Number of bonds 4
   Single bonds 4
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 31.375
ASA (A2) 145.793
VSA (A2) 49.8438
Density 0.511331
Diameter 0
Dipole (debye) 0
Globularity 0.99831
Potential energy (kcal/mol) 0.0265665
   angle bend energy 0.0272936
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy 0.359468
   bond stretch-bend energy -0.0015156
   torsion energy 0
   Van del Waals energy 0