Mrv0541 03191307382D          

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M  CHG  2  26   1  38  -1
M  END
> <DATABASE_ID>
CHEM026810

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)

> <INCHI_KEY>
IOOMXAQUNPWDLL-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O7S2

> <MOLECULAR_WEIGHT>
558.666

> <EXACT_MASS>
558.149442704

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.811410921925685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.2504811960529987

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.9553921497253715

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6820393622061625

> <JCHEM_PKA_STRONGEST_BASIC>
4.2296757903797895

> <JCHEM_POLAR_SURFACE_AREA>
127.04999999999998

> <JCHEM_REFRACTIVITY>
170.78720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforhodamine B

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulforhodamine B

> <CAS>
2609-88-3

$$$$