Mrv1533004251507582D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004122

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3

> <INCHI_KEY>
KDKYADYSIPSCCQ-UHFFFAOYSA-N

> <FORMULA>
C4H6

> <MOLECULAR_WEIGHT>
54.092

> <EXACT_MASS>
54.046950193

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.846744432283612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-1-yne

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.4348457989999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
18.6678

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyne

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Butyne

> <CAS>
107-00-6

> <SYNONYMS>
Ethyl acetylene

$$$$