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Showing NP-Card for 1,10-dihydro-1,10-dihydroxyfluoren-9-one (NP0339780)

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Record Information
Version2.0
Created at2024-09-11 23:31:21 UTC
Updated at2024-09-11 23:31:22 UTC
NP-MRD IDNP0339780
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,10-dihydro-1,10-dihydroxyfluoren-9-one
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)


  Mrv2104 05272302032D          

 16 18  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 13  1  0  0  0  0
 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
  5 16  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
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3D MOL for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

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3D SDF for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

  Mrv2104 05272302032D          

 16 18  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 13  1  0  0  0  0
 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
  5 16  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C=CC=C2C3=CC=CC=C3C(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H

> <INCHI_KEY>
CZWUUOGKBHOBEC-UHFFFAOYNA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.22

> <EXACT_MASS>
214.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.319921328142016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9a-dihydroxy-9,9a-dihydro-1H-fluoren-9-one

> <JCHEM_LOGP>
0.7967837306666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.143308177949375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.313973893991198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.520881330782784

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.8227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,9a-dihydroxy-1H-fluoren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)
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PDB for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.610   4.360   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.044   3.421   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15    6                                             
CONECT   13   12   14    4                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    5    1                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)
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SMILES for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)
OC1C=CC=C2C3=CC=CC=C3C(=O)C12O
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INCHI for NP0339780 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)
InChI=1/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H
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SynonymsNot Available
Chemical FormulaC13H10O3
Average Mass214.2200 Da
Monoisotopic Mass214.06299 Da
IUPAC Name1,9a-dihydroxy-9,9a-dihydro-1H-fluoren-9-one
Traditional Name1,9a-dihydroxy-1H-fluoren-9-one
CAS Registry NumberNot Available
SMILES
OC1C=CC=C2C3=CC=CC=C3C(=O)C12O
InChI Identifier
InChI=1/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H
InChI KeyCZWUUOGKBHOBEC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.8ChemAxon
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.82 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available