Mrv0541 05061309592D
13 13 0 0 0 0 999 V2000
0.6656 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 1.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
8 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 10 2 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
13 7 1 0 0 0 0
13 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037733
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCOC(=O)\C=C/C1=CC=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
> <INCHI_KEY>
RRFBKGHLBNBFGL-WAYWQWQTSA-N
> <FORMULA>
C10H12O3
> <MOLECULAR_WEIGHT>
180.2005
> <EXACT_MASS>
180.07864425
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.41639437259078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
2.4548906429999997
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.089759060927946
> <JCHEM_POLAR_SURFACE_AREA>
39.44
> <JCHEM_REFRACTIVITY>
49.49250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate
> <JCHEM_VEBER_RULE>
1
$$$$