Mrv1652309112101372D
12 12 0 0 0 0 999 V2000
1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4599 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 1.9520 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 1 0 0 0 0
7 8 1 0 0 0 0
6 8 1 0 0 0 0
9 7 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246611
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1OC1C=CC=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3
> <INCHI_KEY>
HIOMEXREAUSUBP-UHFFFAOYSA-N
> <FORMULA>
C10H16O2
> <MOLECULAR_WEIGHT>
168.236
> <EXACT_MASS>
168.115029755
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.79053537459319
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(3-pentyloxiran-2-yl)prop-2-enal
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
2.2843669233333332
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.2077236356272145
> <JCHEM_POLAR_SURFACE_AREA>
29.6
> <JCHEM_REFRACTIVITY>
49.01240000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(3-pentyloxiran-2-yl)prop-2-enal
> <JCHEM_VEBER_RULE>
1
$$$$