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Chemical ID: 4567067
Chemical ID:
4567067
Name [?]:
None
SMILES [?]:
Cc1c2cc3c(c(oc3c(c2oc(=O)c1CC(=O)O)C)C)c4ccccc4
InChi [?]:
InChI=1/C22H18O5/c1-11-15-9-17-19(14-7-5-4-6-8-14)13(3)26-21(17)12(2)20(15)27-22(25)16(11)10-18(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,20,21,25,24,26,23,27,4,16,2,10,7,22,3,15,5,17,6,11,9,13,18,19,14,8,12/E:(5,6)(7,8)(23,24)/rA:27nCCCCCCCOCCCOCOCCCOOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s7;s5s8;d9;d3s10;s11;s12;d13;d2s13;s15;s16;d17;s17;s10;s7;s6;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85365 |
Area: | 557.261 |
Solvation: | -4.07788 |
Coulombic: | -52.072 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 362.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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