Mrv0541 02241214482D          

 16 17  0  0  0  0            999 V2000
   -4.6865    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    5.5467    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  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027268

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

> <INCHI_KEY>
HXVZGASCDAGAPS-UHFFFAOYSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.95338195692243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-oxo-2H-chromen-7-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6900151946666662

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.734862938872942

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
56.963

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methylumbelliferyl acetate

> <CAS>
2747-05-9

$$$$