Mrv0541 02241209032D          

 18 19  0  0  0  0            999 V2000
   -1.1106    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    1.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -1.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023417

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(=O)C1=C(O)C=C2OC(C)(C)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3

> <INCHI_KEY>
TZTBQYUROLBSLN-UHFFFAOYSA-N

> <FORMULA>
C14H16O4

> <MOLECULAR_WEIGHT>
248.2744

> <EXACT_MASS>
248.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.741665660176068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-methoxyethan-1-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.603829872666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.913107299316838

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.033054019485999

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9533301871617743

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
69.2885

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(7-hydroxy-2,2-dimethylchromen-6-yl)-2-methoxyethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran

> <CAS>
22037-34-9

$$$$