Mrv1572004221606472D          

 13 14  0  0  0  0            999 V2000
    1.6032    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    4.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    3.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    3.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.5433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014691

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CP(=O)(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

> <INCHI_KEY>
YMKWWHFRGALXLE-UHFFFAOYSA-N

> <FORMULA>
C11H13OP

> <MOLECULAR_WEIGHT>
192.198

> <EXACT_MASS>
192.070402037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.06309920698158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-1-phenyl-2,3-dihydro-1H-1λ⁵-phosphol-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.0918999999999994

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.234880890090363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.378128782643584

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.575700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-phenyl-4,5-dihydro-1λ⁵-phosphol-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide

> <CAS>
707-61-9

> <SYNONYMS>
2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole 1-oxide; 4-methyl-1-phenyl-2,3-dihydro-1H-1λ⁵-phosphol-1-one

$$$$