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Chemical ID: 4564817
Chemical ID:
4564817
Name [?]:
None
SMILES [?]:
Cc1c2cc3c(cc2oc(=O)c1CCC(=O)O)occ3c4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C27H20O5/c1-16-20(11-12-26(28)29)27(30)32-25-14-24-22(13-21(16)25)23(15-31-24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,32,23,25,22,26,13,14,4,7,19,2,27,24,21,12,3,5,20,6,8,15,10,16,17,11,18,9/E:(3,4)(5,6)(7,8)(9,10)(28,29)/rA:32nCCCCCCCCOCOCCCCOOOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d2s10;s12;s13;s14;d15;s15;s6;s18;s5d19;s20;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H20O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6734 |
Area: | 652.573 |
Solvation: | -4.64092 |
Coulombic: | -53.7692 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.48 |
LogP (Chemaxon): | 6.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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