Mrv0541 02241214592D          

 18 20  0  0  0  0            999 V2000
   -1.3197    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -1.4430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <DATABASE_ID>
CHEM024293

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=C2C(=C1)N1CCCC[N+]1=C2C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)

> <INCHI_KEY>
FEJTUHSIRAJLOJ-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O3

> <MOLECULAR_WEIGHT>
246.2619

> <EXACT_MASS>
246.100442324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.670294325032607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-11-carboxylate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.757974191471746

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.246741426694694

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033693310390402

> <JCHEM_PKA_STRONGEST_BASIC>
-5.798307922424319

> <JCHEM_POLAR_SURFACE_AREA>
69.16999999999999

> <JCHEM_REFRACTIVITY>
99.363

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-11-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nigellicine

> <CAS>
98063-20-8

$$$$