Mrv1652309272007382D          

 13 13  0  0  0  0            999 V2000
10000.694810000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.409910000.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.127110000.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.828110000.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.107610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8281 9999.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.975610000.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.261110000.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.546610000.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5465 9999.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2610 9999.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9756 9999.5736    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  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11  7  1  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001513

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(\C=C\C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <INCHI_KEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.379866786522083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.5162334203333336

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.515601076850212

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2891797272383405

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
50.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001513

> <GENERIC_NAME>
Coniferyl aldehyde

$$$$