Mrv0541 02241210032D
12 12 0 0 0 0 999 V2000
-1.4286 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -0.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029653
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(C)(C)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5-8H,1-4H3
> <INCHI_KEY>
YCCVSCJOXISVEI-UHFFFAOYSA-N
> <FORMULA>
C11H16O
> <MOLECULAR_WEIGHT>
164.2441
> <EXACT_MASS>
164.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.69261945624864
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2-methoxypropan-2-yl)-4-methylbenzene
> <ALOGPS_LOGP>
3.51
> <JCHEM_LOGP>
3.059595634666667
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.172169987745355
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
51.7233
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxypropan-2-yl)-4-methylbenzene
> <JCHEM_VEBER_RULE>
1
$$$$