Mrv0541 08221314492D          

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M  END
> <DATABASE_ID>
DBSALT000387

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1

> <INCHI_KEY>
IDIIJJHBXUESQI-DFIJPDEKSA-N

> <FORMULA>
C21H25ClFN3O4

> <MOLECULAR_WEIGHT>
437.892

> <EXACT_MASS>
437.151762215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05552347119440925

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28983495976934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5064761544953542

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.494123570608456

> <JCHEM_PKA_STRONGEST_BASIC>
9.51139493707268

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
106.22399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000387

> <NAME>
Moxifloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00218

> <DRUG_NAME>
Moxifloxacin

> <CAS_NUMBER>
186826-86-8

> <UNII>
C53598599T

$$$$