128814
  -OEChem-10061700063D

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M  END
> <DATABASE_ID>
DB06533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WMUIIGVAWPWQAW-XMMPIXPASA-N/SDF?record_type=3d

> <SMILES>
CCO[C@H](CC1=CC=C(OCCN2C3=CC=CC=C3OC3=C2C=CC=C3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m1/s1

> <INCHI_KEY>
WMUIIGVAWPWQAW-XMMPIXPASA-N

> <FORMULA>
C25H25NO5

> <MOLECULAR_WEIGHT>
419.477

> <EXACT_MASS>
419.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87643970035643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.019124122999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7296714118881154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5702234070586862

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
117.07650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-ethoxy-3-{4-[2-(phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$