Mrv1652306031608252D          

 20 22  0  0  0  0            999 V2000
    5.5146   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    3.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044614

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CCN2C(=CC(Br)=C12)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12BrNO3/c16-11-8-12(14(18)9-4-2-1-3-5-9)17-7-6-10(13(11)17)15(19)20/h1-5,8,10H,6-7H2,(H,19,20)

> <INCHI_KEY>
QUGMOATWHYRJFE-UHFFFAOYSA-N

> <FORMULA>
C15H12BrNO3

> <MOLECULAR_WEIGHT>
334.169

> <EXACT_MASS>
333.000056

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.20468174382661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-7-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0521155889999996

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0310975395470434

> <JCHEM_PKA_STRONGEST_BASIC>
-7.801366928626814

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
77.81729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzoyl-7-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-benzoyl-7-bromo-2,3-dihydro-1H-Pyrrolizine-1-carboxylic acid

> <CAS>
84023-60-9

$$$$