Mrv1652305152110472D
19 20 0 0 0 0 999 V2000
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 1 0 0 0 0
10 2 1 0 0 0 0
10 6 2 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
11 9 2 0 0 0 0
12 3 2 0 0 0 0
12 6 1 0 0 0 0
13 4 1 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
18 5 1 0 0 0 0
18 9 1 0 0 0 0
19 8 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018621
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=CC(COC(=O)CC2=COCCC2=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H14O5/c15-12-3-1-2-10(6-12)8-19-14(17)7-11-9-18-5-4-13(11)16/h1-3,6,9,15H,4-5,7-8H2
> <INCHI_KEY>
AWBGMZRVRSBJQZ-UHFFFAOYSA-N
> <FORMULA>
C14H14O5
> <MOLECULAR_WEIGHT>
262.261
> <EXACT_MASS>
262.084123551
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
25.502355884029498
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3-hydroxyphenyl)methyl 2-(4-oxo-3,4-dihydro-2H-pyran-5-yl)acetate
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
1.410008733666667
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.241416439164105
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.373723543809344
> <JCHEM_PKA_STRONGEST_BASIC>
-4.75907466354444
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
67.69780000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxyphenyl)methyl (4-oxo-5,6-dihydropyran-3-yl)acetate
> <JCHEM_VEBER_RULE>
0
$$$$