Mrv0541 05061306392D
16 17 0 0 0 0 999 V2000
-1.4289 3.3000 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
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
9 4 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 8 2 0 0 0 0
12 10 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
15 14 2 0 0 0 0
16 2 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032709
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC(=O)CC1=CC=CC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3
> <INCHI_KEY>
XIDPSKQLXKCVQN-UHFFFAOYSA-N
> <FORMULA>
C14H14O2
> <MOLECULAR_WEIGHT>
214.2598
> <EXACT_MASS>
214.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
23.595736066387634
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 2-(naphthalen-1-yl)acetate
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
3.103172872666666
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.085835729740879
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
63.33350000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(naphthalen-1-yl)acetate
> <JCHEM_VEBER_RULE>
1
$$$$