Mrv0541 02231216042D          

 12 11  0  0  0  0            999 V2000
    1.0462   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -1.4290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02257

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N(Br)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
DPNUMPJWOVYEOX-UHFFFAOYSA-N

> <FORMULA>
C4H9BrNO5P

> <MOLECULAR_WEIGHT>
261.996

> <EXACT_MASS>
260.940171562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.859741954653733

> <JCHEM_AVERAGE_POLARIZABILITY>
18.248476780523525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-bromoacetamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.7080129349999998

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513578552216842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4890366285011118

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59139478520821

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.463

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02257

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Bromoacetyl-Aminoethyl Phosphate

$$$$