Mrv0541 05061306082D          

 22 22  0  0  0  0            999 V2000
    3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    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
    1.4289    3.9039    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 N   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
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004526

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)

> <INCHI_KEY>
HOQADATXFBOEGG-UHFFFAOYSA-N

> <FORMULA>
C15H24NO4PS

> <MOLECULAR_WEIGHT>
345.394

> <EXACT_MASS>
345.116365463

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39826944543996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-λ⁵-phosphanyl}oxy)benzoate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8394966516666655

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.76248849608136

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001665208839403

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
92.92580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LE-mat

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-((Ethoxyl((1-methylethyl)amino]phosphinothioyl]ox

> <CAS>
25311-71-1

> <SYNONYMS>
Isofenphos; propan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-λ⁵-phosphanyl}oxy)benzoate

$$$$