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Chemical ID: 3965623
Chemical ID:
3965623
Name [?]:
None
SMILES [?]:
COc1c(cc2c(c1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
InChi [?]:
InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,16,6,4,14,7,13,8,12,3,10,11,21,17,23,18,9,19,22,2,15,20/rA:23cCOCCCCCCOCCCCCOCOOOOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s11;s12;s13;s10s14;s14;s16;s13;s12;s11;s6s20;d21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O9 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 0.107751 |
Area: | 461.886 |
Solvation: | -11.4394 |
Coulombic: | -112.688 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.271 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 9 |
XLogP: | -0.88 |
LogP (Chemaxon): | -0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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