2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Anthracenes

Organic compounds

Benzenoids

Anthracenes

Calculated Property

kind Value Source
logP 2.76 ALOGPS
logS -3.1 ALOGPS
Water Solubility 1.86e-01 g/l ALOGPS
logP 2.82 ChemAxon
IUPAC Name 14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one ChemAxon
Traditional IUPAC Name 14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one ChemAxon
Molecular Weight 220.2261 ChemAxon
Monoisotopic Weight 220.063662888 ChemAxon
SMILES O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2 ChemAxon
Molecular Formula C14H8N2O ChemAxon
InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) ChemAxon
InChIKey InChIKey=ACPOUJIDANTYHO-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 45.75 ChemAxon
Refractivity 65.35 ChemAxon
Polarizability 22.72 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 12.77 ChemAxon
pKa (strongest basic) 0.46 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Mitogen-activated protein kinase 10 : in Human
  • C-Jun-amino-terminal kinase-interacting protein 1 : in Human
  • Mitogen-activated protein kinase 8 : in Human
  • Dual specificity protein kinase TTK : in Human