Mrv1652306171921402D          

 16 16  0  0  0  0            999 V2000
10000.428610000.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7133 9999.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.004310000.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.004310002.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.291110002.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.849510002.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.670710002.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.381010002.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.093310002.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.381010001.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.141810002.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.427310002.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.712610002.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.712610001.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.427210000.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.141810001.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 15  1  0  0  0  0
 14  3  1  0  0  0  0
 13  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028181

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-

> <INCHI_KEY>
PCMORTLOPMLEFB-ARJAWSKDSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.21

> <EXACT_MASS>
224.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809927608666506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5171784069999998

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.405617577384861

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.106694924305161

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604716715085129

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
57.96720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-Sinapic acid

> <CAS>
7361-90-2

$$$$