Mrv0541 05061310512D
15 15 0 0 0 0 999 V2000
0.7145 4.5375 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
0.0000 3.3000 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
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
0.0000 -2.4750 0.0000 O 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 8 2 0 0 0 0
12 3 2 0 0 0 0
12 4 1 0 0 0 0
12 7 1 0 0 0 0
13 5 2 0 0 0 0
13 6 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039101
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)=CCOC1=CC=C(CCO)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3
> <INCHI_KEY>
IBVFUNAQXWFZQB-UHFFFAOYSA-N
> <FORMULA>
C13H18O2
> <MOLECULAR_WEIGHT>
206.2808
> <EXACT_MASS>
206.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
24.313497492686615
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
2.6981320776666666
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.906567978296483
> <JCHEM_PKA_STRONGEST_BASIC>
-2.402267166293118
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
63.21030000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanol
> <JCHEM_VEBER_RULE>
1
$$$$