Mrv0541 02241221002D
14 15 0 0 0 0 999 V2000
-1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 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
3.3523 -0.2854 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 -1.5229 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
1.1387 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
4 6 1 0 0 0 0
6 7 1 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
6 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303028
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC(=O)C1CC2=CC=CC=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-6,10H,2,7H2,1H3
> <INCHI_KEY>
UXWAUYCFFCPXGC-UHFFFAOYSA-N
> <FORMULA>
C11H12O3
> <MOLECULAR_WEIGHT>
192.2112
> <EXACT_MASS>
192.07864425
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
19.952268713116936
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 2,3-dihydro-1-benzofuran-2-carboxylate
> <ALOGPS_LOGP>
2.14
> <JCHEM_LOGP>
2.048104663333333
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.915156100469183
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
51.17840000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.83e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2,3-dihydro-1-benzofuran-2-carboxylate
> <JCHEM_VEBER_RULE>
1
$$$$