Mrv0541 05061309352D
15 15 0 0 0 0 999 V2000
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 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
0.0000 1.6500 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 1.2375 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 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 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
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 1 0 0 0 0
11 1 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
12 10 1 0 0 0 0
13 2 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
15 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037135
> <DATABASE_NAME>
hmdb
> <SMILES>
COCCOC(C)OCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
> <INCHI_KEY>
CNGTXGHYZBQUQS-UHFFFAOYSA-N
> <FORMULA>
C12H18O3
> <MOLECULAR_WEIGHT>
210.2695
> <EXACT_MASS>
210.125594442
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
23.998830298759522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{[1-(2-methoxyethoxy)ethoxy]methyl}benzene
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
2.094705361666666
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.774446135722268
> <JCHEM_POLAR_SURFACE_AREA>
27.69
> <JCHEM_REFRACTIVITY>
59.36390000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[1-(2-methoxyethoxy)ethoxy]methyl}benzene
> <JCHEM_VEBER_RULE>
1
$$$$