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Chemical ID: 4100106
Chemical ID:
4100106
Name [?]:
None
SMILES [?]:
Cc1c2cc3c(cc2oc(=O)c1CC(=O)O)oc4c3CCCC4
InChi [?]:
InChI=1/C18H16O5/c1-9-11-6-13-10-4-2-3-5-14(10)22-16(13)8-15(11)23-18(21)12(9)7-17(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,4,13,7,2,19,3,12,5,18,8,6,14,10,15,16,11,17,9/E:(19,20)/rA:23nCCCCCCCCOCOCCCOOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d2s10;s12;s13;d14;s14;s6;s17;s5d18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02828 |
Area: | 481.775 |
Solvation: | -4.01609 |
Coulombic: | -50.2828 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 312.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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