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Chemical ID: 3967446
Chemical ID:
3967446
Name [?]:
None
SMILES [?]:
COc1c2c(ccc(=O)o2)cc3c1occ3
InChi [?]:
InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,16,15,11,5,12,8,13,4,3,9,2,14,10/rA:16nCOCCCCCCOOCCCOCC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s4s8;s5;d11;d3s12;s13;s14;s12d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.46621 |
Area: | 366.952 |
Solvation: | -4.70758 |
Coulombic: | -32.736 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 216.19 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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