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Chemical ID: 4567625
Chemical ID:
4567625
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2cc(=O)oc3c2cc4c(c3)oc5c4CCCC5
InChi [?]:
InChI=1/C22H18O4/c1-24-14-8-6-13(7-9-14)16-11-22(23)26-21-12-20-17(10-18(16)21)15-4-2-3-5-19(15)25-20/h6-12H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,26,5,7,4,8,16,10,19,6,3,22,9,17,15,21,18,14,11,12,2,20,13/E:(6,7)(8,9)/rA:26nCOCCCCCCCCCOOCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s11;s13;s9s14;d15;s16;d17;d14s18;s18;s20;s17d21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.03127 |
Area: | 534.722 |
Solvation: | -4.33678 |
Coulombic: | -33.3428 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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