Mrv0541 02241210032D
12 12 0 0 0 0 999 V2000
0.4536 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 -0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303446
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=C)C(O)CCC1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3
> <INCHI_KEY>
YIVMCXYIUTUOOZ-UHFFFAOYSA-N
> <FORMULA>
C10H14O2
> <MOLECULAR_WEIGHT>
166.217
> <EXACT_MASS>
166.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.58887162704654
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-ol
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
2.113749604
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.629843806264539
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4848152562798766
> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005
> <JCHEM_REFRACTIVITY>
47.8582
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-ol
> <JCHEM_VEBER_RULE>
1
$$$$