Mrv0541 02241220522D
14 15 0 0 0 0 999 V2000
0.4507 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
5 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046285
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC1OC(=O)C2=C1CCC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
> <INCHI_KEY>
ZPIKVDODKLJKIN-UHFFFAOYSA-N
> <FORMULA>
C12H16O2
> <MOLECULAR_WEIGHT>
192.2542
> <EXACT_MASS>
192.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.988173437808186
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one
> <ALOGPS_LOGP>
3.47
> <JCHEM_LOGP>
3.0672518699999998
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.490381549958773
> <JCHEM_PKA_STRONGEST_BASIC>
-6.958840846680679
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
56.547700000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
> <JCHEM_VEBER_RULE>
1
$$$$