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Chemical ID: 6694098
Chemical ID:
6694098
Name [?]:
1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
SMILES [?]:
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,6,9,11,14,3,7,10,12,13,15,16/E:(1,2)(3,4)(13,14)(15,16)/rA:16nCCCCCCOCCOCOOCOO/rB:d1;s2;s3;d4;s1s5;s6;s3;s8;d9;s9;d11;s11;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O6 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.78286 |
Area: | 383.338 |
Solvation: | -4.80059 |
Coulombic: | -79.9436 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 226.183 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -0.71 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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