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Chemical ID: 5247127
Chemical ID:
5247127
Name [?]:
None
SMILES [?]:
COc1c2c(ccc(=O)o2)c(c3c1occ3)O
InChi [?]:
InChI=1/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,16,15,5,12,8,11,13,4,3,9,17,2,14,10/rA:17nCOCCCCCCOOCCCOCCO/rB:s1;s2;s3;d4;s5;d6;s7;d8;s4s8;s5;d11;d3s12;s13;s14;s12d15;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8O5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.18504 |
Area: | 378.054 |
Solvation: | -5.26632 |
Coulombic: | -47.7868 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 232.189 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.33 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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