Mrv0541 05061305032D          

 25 28  0  0  0  0            999 V2000
    1.0274    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.9860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024215

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CCl)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3

> <INCHI_KEY>
PGOOUZZLZBIMRI-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO4

> <MOLECULAR_WEIGHT>
359.804

> <EXACT_MASS>
359.092435776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94039797813048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-chloro-2-hydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.726105437666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265837796383028

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280038082886147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5575206997625015

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
95.32629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-chloro-2-hydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isogravacridonechlorine

> <CAS>
62512-94-1

$$$$