Mrv0541 02241221322D
14 16 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 O 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
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.4924 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
2.8579 -1.6500 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
1.4289 -1.6500 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 2 2 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
9 10 1 0 0 0 0
6 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
2 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302123
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1OC2=CC3=C(CCO3)C=C2C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2
> <INCHI_KEY>
VXGRJERITKFWPL-UHFFFAOYSA-N
> <FORMULA>
C11H8O3
> <MOLECULAR_WEIGHT>
188.1794
> <EXACT_MASS>
188.047344122
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
18.83308430122846
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2H,3H,7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
1.665576856
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.850336552914787
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
51.32140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2H,3H-furo[3,2-g]chromen-7-one
> <JCHEM_VEBER_RULE>
1
$$$$