Mrv1572004161622422D          

 13 12  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002707

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(O)=O)=C(\OC)C(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-

> <INCHI_KEY>
VOUGEZYPVGAPBB-XQRVVYSFSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.212043228163623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.0347243956666672

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6046990837275223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951997988463538

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.88150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3738

> <NAME>
Penicillic acid

> <CAS>
90-65-3

> <SYNONYMS>
3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid; 3-Methoxy-5-methyl-4-oxohexa-2,5-dienoic acid; Kyselina penicilova; PA; Pencillic acid; Penicillate; Penicillic acid

> <TYPES>
Organic Compound; Ether; Mycotoxin; Fungal Toxin; Natural Compound

$$$$