3DMET: B04710

Universal description

 
Entry B04710
Name 4,5-Bisphenol-o-quinone; BPAquinone
Formula C15H14O3
Weight 242.094
Canonical SMILES CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI 1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1
CASRN® 163405-36-5
COMPOUND C13628
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 221.209
LogP(o/w) -2.985
SlogP -3.0776
LogS 0.86748
SMR 4.75839
TPSA (A2) 119.25
Number of rings 1
Number of atoms 30
   Chiral atoms 5
   H-bond acceptor 6
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 15
Number of bonds 30
   Single bonds 29
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 192.875
ASA (A2) 413.407
VSA (A2) 235.42
Density 1.1469
Diameter 8
Dipole (debye) 0
Globularity 0.198297
Potential energy (kcal/mol) 55.1637
   angle bend energy 11.0005
   electrostatic energy 12.0883
   non-bond energy 26.9161
   out-of-plane energy 0.000539078
   solvation energy -31.1532
   bond stretch-bend energy 0.922876
   torsion energy 10.7692
   Van del Waals energy 14.8278

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry