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Chemical ID: 4565829
Chemical ID:
4565829
Name [?]:
None
SMILES [?]:
Cc1c(oc2c1cc3c(c(c(=O)oc3c2)CCC(=O)O)C)C
InChi [?]:
InChI=1/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,22,16,17,7,15,2,9,3,10,6,8,5,14,18,11,19,20,12,4,13/E:(18,19)/rA:22nCCCOCCCCCCCOOCCCCCOOCC/rB:s1;d2;s3;s4;s2s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s10;s16;s17;d18;s18;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22757 |
Area: | 489.95 |
Solvation: | -4.02118 |
Coulombic: | -50.22 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 300.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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