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Chemical ID: 5122733
Chemical ID:
5122733
Name [?]:
4-[(4-hydroxy-9,10-dioxo-1-anthryl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILES [?]:
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)Nc4ccc(cc4)S(=O)(=O)N(CCO)CCO
InChi [?]:
InChI=1/C24H22N2O7S/c27-13-11-26(12-14-28)34(32,33)16-7-5-15(6-8-16)25-19-9-10-20(29)22-21(19)23(30)17-3-1-2-4-18(17)24(22)31/h1-10,25,27-29H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,20,24,21,23,11,12,29,32,30,33,19,22,5,4,10,13,9,14,7,15,18,28,31,34,17,8,16,26,27,25/E:(5,6)(7,8)(11,12)(13,14)(27,28)(32,33)/CRV:34.6/rA:34nCCCCCCCOCCCCCCCOONCCCCCCSOONCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s4s14;d15;s13;s10;s18;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s28;s29;s30;s28;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O7S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09094 |
Area: | 656.277 |
Solvation: | -7.31598 |
Coulombic: | -82.607 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 482.507 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 1.16 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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