Mrv1572004221606552D          

 27 28  0  0  0  0            999 V2000
   -2.7606   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.4397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.2748    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    5.4305    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  CHG  2  25  -1  26   1
M  END
> <DATABASE_ID>
CHEM020668

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.[O-]C(=O)CCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H

> <INCHI_KEY>
MLOSJPZSZWUDSK-UHFFFAOYSA-N

> <FORMULA>
C23H24BrO2P

> <MOLECULAR_WEIGHT>
443.321

> <EXACT_MASS>
442.06973

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32097435073773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(triphenylphosphaniumyl)pentanoate hydrobromide

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.0760168666666665

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8977031674895293

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
118.1983

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(triphenylphosphaniumyl)pentanoate hydrobromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
(4-Carboxybutyl)triphenylphosphonium bromide

> <CAS>
17814-85-6

$$$$