Mrv0541 02241205002D          

 15 16  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0913

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)

> <INCHI_KEY>
FDHRBCMXYSGNPA-UHFFFAOYSA-N

> <FORMULA>
C12H15NO2

> <MOLECULAR_WEIGHT>
205.253

> <EXACT_MASS>
205.110278729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.53274275889538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7,8-tetrahydronaphthalen-1-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.9228915283333334

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771252659014788

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.245999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7,8-tetrahydronaphthalen-1-yl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0913

> <NAME>
5,6,7,8-Tetrahydro-1-naphthyl methylcarbamate

> <CAS>
1136-84-1

> <SYNONYMS>
1-Naphthalenol, 5,6,7,8-tetrahydro-, methylcarbamate; 5,6,7,8-Tetrahydro-1-naphthalenyl methylcarbamate; 5,6,7,8-Tetrahydro-1-naphthyl methylcarbamic acid; Caswell No. 841A; Mam-tox; Tetrahydro naphthyl methyl carbamate; Union carbide UC-8454

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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