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Chemical ID: 5581609
Chemical ID:
5581609
Name [?]:
None
SMILES [?]:
C1CC2C3C(C1O2)C(=O)OC3=O
InChi [?]:
InChI=1/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,4,8,11,9,12,7,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:12cCCCCCCOCOOCO/rB:s1;s2;s3;s4;s1s5;s3s6;s5;d8;s8;s4s10;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8O4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 2.83523 |
Area: | 297.755 |
Solvation: | -4.60865 |
Coulombic: | -31.6524 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 168.147 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.52 |
LogP (Chemaxon): | -0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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