Mrv1652303202018592D          

 13 13  0  0  0  0            999 V2000
   -1.4854    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8570    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000536

> <DATABASE_NAME>
CDB

> <SMILES>
CCOC1=CC=C(C=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
BERFDQAMXIBOHM-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.007803463534536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethoxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7272135840000002

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.607538427890627

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
50.317

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl-vanillin

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000536

> <GENERIC_NAME>
4-Ethoxy-3-anisaldehyde

$$$$