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Chemical ID: 6917968
Chemical ID:
6917968
Name [?]:
None
SMILES [?]:
Cc1cc2c(c(c1C(=O)NC(C)C(=O)O)O)-c3c(cc4c(c3O)C(=O)c5cc(cc(c5C4=O)O)O)C(C2O)O
InChi [?]:
InChI=1/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)
InChi Info:
AuxInfo=1/1/N:1,12,3,27,29,19,2,11,28,4,26,18,20,30,7,31,5,17,21,32,24,37,36,6,22,8,13,10,35,34,33,25,38,39,16,23,9,14,15/E:(38,39)/rA:39cCCCCCCCCONCCCOOOCCCCCCOCOCCCCCCCOOOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s11;d13;s13;s6;s5;s17;d18;s19;d20;d17s21;s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s20s31;d32;s30;s28;s18;s4s36;s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21NO11 |
All Atoms: | 60 |
Heavy Atoms: | 39 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.03534 |
Area: | 707.064 |
Solvation: | -11.6413 |
Coulombic: | -156.18 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 535.456 |
H-Bond Donors: | 8 |
H-Bond Acceptors: | 12 |
XLogP: | 0.29 |
LogP (Chemaxon): | 3.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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