Mrv0541 02241205382D          

 21 22  0  0  0  0            999 V2000
    5.6400   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2529   -4.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3924   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855   -6.1110    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0953

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCCOCCOC(=O)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O4/c1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13/h3-6H,2,7-10H2,1H3,(H2,15,16,17,18)

> <INCHI_KEY>
DNBMPXLFKQCOBV-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O4

> <MOLECULAR_WEIGHT>
293.3184

> <EXACT_MASS>
293.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.692701545542707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-ethoxyethoxy)ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.0636124453333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.934221571690838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698226958344222

> <JCHEM_PKA_STRONGEST_BASIC>
4.276763944266245

> <JCHEM_POLAR_SURFACE_AREA>
85.47

> <JCHEM_REFRACTIVITY>
77.76400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-ethoxyethoxy)ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0953

> <NAME>
Debacarb

> <CAS>
62732-91-6

> <SYNONYMS>
2-(2-Ethoxyethoxy)ethyl 1H-benzimidazol-2-ylcarbamate; 2-(2-Ethoxyethoxy)ethyl 2-benzimidazole carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$