Mrv1572004191601172D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    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    0.0000    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
  3  1  3  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004297

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2

> <INCHI_KEY>
WFYPICNXBKQZGB-UHFFFAOYSA-N

> <FORMULA>
C4H4

> <MOLECULAR_WEIGHT>
52.076

> <EXACT_MASS>
52.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.015343686837017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-1-en-3-yne

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.1308578126666664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
18.7119

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylacetylene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Buten-3-yne

> <CAS>
689-97-4

> <SYNONYMS>
Vinyl acetylene

$$$$