3DMET: B04710

Universal description

 
Entry B04710
Name 4,5-Bisphenol-o-quinone; BPAquinone
Formula C15H14O3
Weight 242.094
Canonical SMILES CC(C)(C1=CC(=O)C(=O)C=C1)c2ccc(O)cc2
InChI 1/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3
CASRN® 163405-36-5
COMPOUND C13628
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 242.274
LogP(o/w) 3.198
SlogP 2.3042
LogS -4.23462
SMR 6.83698
TPSA (A2) 54.37
Number of rings 2
Number of atoms 32
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 18
Number of bonds 33
   Single bonds 23
   Rotatable single bonds 2
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 240.625
ASA (A2) 451.606
VSA (A2) 263.533
Density 1.00685
Diameter 10
Dipole (debye) 1.34294
Globularity 0.337331
Potential energy (kcal/mol) 73.8828
   angle bend energy 14.0019
   electrostatic energy 11.1404
   non-bond energy 48.3611
   out-of-plane energy 0.00413854
   solvation energy -16.9426
   bond stretch-bend energy 1.11257
   torsion energy 2.44196
   Van del Waals energy 37.2207

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry