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Chemical ID: 4565650
Chemical ID:
4565650
Name [?]:
None
SMILES [?]:
Cc1c(oc2c1cc3c(c(c(=O)oc3c2C)CCC(=O)O)C)C
InChi [?]:
InChI=1/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,16,23,17,18,7,2,9,15,3,10,6,8,19,5,14,11,20,21,12,4,13/E:(19,20)/rA:23nCCCOCCCCCCCOOCCCCCCOOCC/rB:s1;d2;s3;s4;s2s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s15;s10;s17;s18;d19;s19;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.78721 |
Area: | 508.444 |
Solvation: | -3.92388 |
Coulombic: | -50.4387 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.29 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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