3DMET: B04779

Universal description

 
Entry B04779
Name cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene
Formula C11H12O2
Weight 176.084
Canonical SMILES Cc1ccc2C=C[C@H](O)[C@H](O)c2c1
InChI 1/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1
CASRN® 127926-10-7
COMPOUND C14102
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 176.215
LogP(o/w) 1.729
SlogP 1.51162
LogS -2.0555
SMR 5.12906
TPSA (A2) 40.46
Number of rings 2
Number of atoms 25
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 13
Number of bonds 26
   Single bonds 19
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 179.875
ASA (A2) 374.719
VSA (A2) 205.148
Density 0.979653
Diameter 6
Dipole (debye) 0.699985
Globularity 0.0823684
Potential energy (kcal/mol) 49.0277
   angle bend energy 3.49829
   electrostatic energy 9.00032
   non-bond energy 34.9582
   out-of-plane energy 0.00228224
   solvation energy -11.9032
   bond stretch-bend energy 0.524702
   torsion energy 4.00076
   Van del Waals energy 25.9579

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry