Mrv0541 02241220172D
13 13 0 0 0 0 999 V2000
-0.6374 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 1.7629 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
2 8 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032468
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(OC)C(C)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3
> <INCHI_KEY>
UFOUDYPOSJJEDJ-UHFFFAOYSA-N
> <FORMULA>
C11H16O2
> <MOLECULAR_WEIGHT>
180.2435
> <EXACT_MASS>
180.115029756
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
20.544044802173048
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1,1-dimethoxypropan-2-yl)benzene
> <ALOGPS_LOGP>
2.30
> <JCHEM_LOGP>
2.667208412666666
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9983079157286503
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
52.688
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1,1-dimethoxypropan-2-yl)benzene
> <JCHEM_VEBER_RULE>
1
$$$$