3DMET: B00313

Universal description

 
Entry B00313
Name o-Cresol; 2-Hydroxytoluene; o-Methylphenol
Formula C7H8O
Weight 108.058
Canonical SMILES Cc1ccccc1O
InChI 1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
CASRN® 95-48-7
COMPOUND C01542
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 108.14
LogP(o/w) 1.894
SlogP 1.70062
LogS -1.1834
SMR 3.28438
TPSA (A2) 20.23
Number of rings 1
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 8
Number of bonds 16
   Single bonds 10
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 118.125
ASA (A2) 286.911
VSA (A2) 141.057
Density 0.915471
Diameter 4
Dipole (debye) 0
Globularity 0.0303513
Potential energy (kcal/mol) 18.2444
   angle bend energy 1.97556
   electrostatic energy -2.16143
   non-bond energy 13.0848
   out-of-plane energy 1.50499e-05
   solvation energy -7.79607
   bond stretch-bend energy 0.518519
   torsion energy -0.0747453
   Van del Waals energy 15.2463

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry