Mrv1652305152101282D
16 17 0 0 0 0 999 V2000
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
11 10 2 0 0 0 0
12 10 1 0 0 0 0
13 12 2 0 0 0 0
14 2 1 0 0 0 0
14 5 1 0 0 0 0
15 3 1 0 0 0 0
15 11 1 0 0 0 0
16 6 1 0 0 0 0
16 12 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006163
> <DATABASE_NAME>
MIME
> <SMILES>
COCC1=C2COC(=O)C2=C(OC)C(C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-7-4-8(5-14-2)9-6-16-12(13)10(9)11(7)15-3/h4H,5-6H2,1-3H3
> <INCHI_KEY>
BQWKFERJTQPNJF-UHFFFAOYSA-N
> <FORMULA>
C12H14O4
> <MOLECULAR_WEIGHT>
222.24
> <EXACT_MASS>
222.089208931
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
23.183253032774775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-methoxy-4-(methoxymethyl)-6-methyl-1,3-dihydro-2-benzofuran-1-one
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
1.7594769413333333
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50522156732509
> <JCHEM_PKA_STRONGEST_BASIC>
-4.0620860337676445
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
59.70940000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
> <JCHEM_VEBER_RULE>
0
$$$$