Mrv0541 05061306352D          

 10 10  0  0  0  0            999 V2000
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
CHEM026958

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CC=C(C=C1)[N+]#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1

> <INCHI_KEY>
BTKRSPXVXZNYGV-UHFFFAOYSA-N

> <FORMULA>
C7H7N2O

> <MOLECULAR_WEIGHT>
135.1433

> <EXACT_MASS>
135.055837856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.639263974635734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-diazonium

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.0423895371949206

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333224581510681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.090447568047229

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
58.519999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzenediazonium

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(Hydroxymethyl)benzenediazonium(1+)

> <CAS>
78246-53-4

$$$$