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Chemical ID: 4558126
Chemical ID:
4558126
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=O)C3(C2(OC(=C3C(=O)O)CO)O)O
InChi [?]:
InChI=1/C13H10O7/c14-5-8-9(11(16)17)12(18)10(15)6-3-1-2-4-7(6)13(12,19)20-8/h1-4,14,18-19H,5H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,5,4,12,13,7,14,9,10,18,8,15,16,20,19,11/E:(16,17)/rA:20cCCCCCCCOCCOCCCOOCOOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;s10;s11;s9d12;s13;d14;s14;s12;s17;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10O7 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.22895 |
Area: | 413.688 |
Solvation: | -5.11324 |
Coulombic: | -96.254 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 278.214 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -0.45 |
LogP (Chemaxon): | -0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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