3DMET: B00279

Universal description

 
Entry B00279
Name Iodine; I2
Formula I2
Weight 253.809
Canonical SMILES II
InChI 1/I2/c1-2
CASRN® 7553-56-2
COMPOUND C01382
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 253.808
LogP(o/w) 2.992
SlogP 1.7714
LogS -3.319
SMR 2.804
TPSA (A2) 0
Number of rings 0
Number of atoms 2
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 1
   Single bonds 1
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 75.125
ASA (A2) 217.417
VSA (A2) 93.9953
Density 3.37848
Diameter 1
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 6.70238e-13
   angle bend energy 0
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy 0.905925
   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