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Chemical ID: 5225366
Chemical ID:
5225366
Name [?]:
None
SMILES [?]:
c1cc(=O)oc2c1cc3c(c2O)OC=CC3
InChi [?]:
InChI=1/C12H8O4/c13-9-4-3-8-6-7-2-1-5-15-11(7)10(14)12(8)16-9/h1,3-6,14H,2H2
InChi Info:
AuxInfo=1/0/N:15,16,1,2,14,8,9,7,3,11,10,6,4,12,13,5/rA:16nCCCOOCCCCCCOOCCC/rB:d1;s2;d3;s3;s5;s1s6;d7;s8;d9;d6s10;s11;s10;s13;d14;s9s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.59312 |
Area: | 363.235 |
Solvation: | -4.48775 |
Coulombic: | -41.3077 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 216.19 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.56 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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