1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Xanthones

Organic compounds

Organoheterocyclic compounds

Benzopyrans

1-benzopyrans

Calculated Property

kind Value Source
logP 2.53 ALOGPS
logS -2.9 ALOGPS
Water Solubility 3.25e-01 g/l ALOGPS
logP 3.59 ChemAxon
IUPAC Name 1,8-dihydroxy-4-nitro-9H-xanthen-9-one ChemAxon
Traditional IUPAC Name 1,8-dihydroxy-4-nitroxanthen-9-one ChemAxon
Molecular Weight 273.1978 ChemAxon
Monoisotopic Weight 273.027336961 ChemAxon
SMILES OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O ChemAxon
Molecular Formula C13H7NO6 ChemAxon
InChI InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H ChemAxon
InChIKey InChIKey=ZOHCDJRFYXKEQW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 112.58 ChemAxon
Refractivity 68.1 ChemAxon
Polarizability 24.39 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 7.26 ChemAxon
pKa (strongest basic) -5.2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Casein kinase II subunit alpha : in Human