Mrv0541 02241221472D          

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M  END
> <DATABASE_ID>
CHEM024064

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)

> <INCHI_KEY>
ZHMUXSUXNPKJPV-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O5S

> <MOLECULAR_WEIGHT>
418.507

> <EXACT_MASS>
418.156242642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.141803058272345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7609566196666666

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161318874608659

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539068089461713

> <JCHEM_POLAR_SURFACE_AREA>
84.94000000000001

> <JCHEM_REFRACTIVITY>
111.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Theasaponin E5

> <CAS>
876315-04-7

$$$$