Structure #1
  Mrv0541 02241207032D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003014

> <DATABASE_NAME>
chemdb

> <SMILES>
C=C1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2

> <INCHI_KEY>
RNYZJZKPGHQTJR-UHFFFAOYSA-N

> <FORMULA>
C5H4O2

> <MOLECULAR_WEIGHT>
96.0841

> <EXACT_MASS>
96.021129372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.820827817371844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylidene-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7568214106666666

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944433090374474

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protoanemonin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4054

> <NAME>
Protoanemonin

> <CAS>
108-28-1

> <SYNONYMS>
4-Methylenebut-2-en-4-olide; 5-Methylene-2(5H)-furanone; cis-4-Methylenebut-2-en-4-olide

> <TYPES>
Organic Compound; Ester; Plant Toxin; Metabolite; Natural Compound; PFAS; Phytotoxin

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