Mrv0541 08291403432D          

 19 20  0  0  0  0            999 V2000
    1.3922    2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4516

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)NC(=NC1=O)C1=C(C=CC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)

> <INCHI_KEY>
CLQMBPJKHLGMQK-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O3

> <MOLECULAR_WEIGHT>
261.2765

> <EXACT_MASS>
261.111341361

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.455531961591532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.1239438513333337

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.89559810279832

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.652565042370728

> <JCHEM_PKA_STRONGEST_BASIC>
1.3598401847600687

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
67.82709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4516

> <NAME>
Imazapyr

> <CAS>
81334-34-1

> <SYNONYMS>
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid; 2-[(RS)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-pyridinecarboxylic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Herbicide; Household Toxin; Synthetic Compound

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