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Chemical ID: 6919749
Chemical ID:
6919749
Name [?]:
2-(5,6-dihydroxy-1-cyclohexa-1,3-dienyl)propanoic acid
SMILES [?]:
CC(C1=CC=CC(C1O)O)C(=O)O
InChi [?]:
InChI=1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,2,3,7,8,11,10,9,12,13/E:(12,13)/rA:13cCCCCCCCCOOCOO/rB:s1;s2;d3;s4;d5;s6;s3s7;s8;s7;s2;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12O4 |
All Atoms: | 25 |
Heavy Atoms: | 13 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 4.83476 |
Area: | 332.207 |
Solvation: | -3.4704 |
Coulombic: | -60.7485 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 184.189 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -0.64 |
LogP (Chemaxon): | 0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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