Mrv0541 06191310522D          

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    6.2169   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022052

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(C(=O)NC2=NC=C(O)C=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)

> <INCHI_KEY>
CCKOORANQAQKKV-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O5S

> <MOLECULAR_WEIGHT>
347.346

> <EXACT_MASS>
347.057591231

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.287314152839556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.2990436988655614

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.722520689983673

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.655515341949981

> <JCHEM_PKA_STRONGEST_BASIC>
3.719231090225203

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
89.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ⁶,2-benzothiazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxypiroxicam

> <CAS>
77459-78-0

$$$$