Mrv1652307282022222D          

 14 14  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    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
   -0.7145    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0977

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
QBSJMKIUCUGGNG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.761976908270103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-[2-(propan-2-yl)phenoxy]methanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.214799946477062

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185785925285658

> <JCHEM_PKA_STRONGEST_BASIC>
2.6206063561723427

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
55.47630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-isopropylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0977

> <NAME>
2-Isopropylphenyl methylcarbamate

> <CAS>
2631-40-5

> <SYNONYMS>
2-(1-Methylethyl)phenol methylcarbamate; 2-(1-Methylethyl)phenyl methylcarbamate, 9CI; 2-(Propan-2-yl)phenyl methylcarbamate; 2-Isopropylphenyl methylcarbamic acid; 2-Isopropylphenyl N-methylcarbamate; Carbamic acid, methyl-, 2-(1-methylethyl)phenyl ester; Carbamic acid, methyl-, O-cumenyl ester; Carbamic acid, methyl-, O-isopropylphenyl ester; Cumenyl N-methylcarbamate; Etrofolan; Etrolan; Hytox; Isoprocarb, BSI, ISO; Isopropyl phenylmethyl carbamate; Isopropylphenol methylcarbamate; Methylcarbamic acid, O-cumenyl ester; MIPC, JMAF; Mipcin; Mipsin; N-Methyl-2-isopropylphenylcarbam; O-Cumenyl methylcarbamate; O-Cumenyl N-methylcarbamate; O-Isopropylphenol methylcarbamate; O-Isopropylphenyl methylcarbamate; O-Isopropylphenyl N-methylcarbamate; Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate); Phenol, 2-(1-methylethyl)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Food Toxin; Metabolite; Synthetic Compound

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