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Chemical ID: 4568312
Chemical ID:
4568312
Name [?]:
None
SMILES [?]:
Cc1cc2c(c(c1)OCC(=O)NCCc3ccc(c(c3)OC)OC)c4c(c(=O)o2)CCC4
InChi [?]:
InChI=1/C25H27NO6/c1-15-11-21(24-17-5-4-6-18(17)25(28)32-22(24)12-15)31-14-23(27)26-10-9-16-7-8-19(29-2)20(13-16)30-3/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,24,22,31,32,30,16,17,14,13,7,3,20,9,2,15,25,26,18,19,6,4,10,5,27,12,11,28,23,21,8,29/rA:32nCCCCCCCOCCONCCCCCCCCOCOCCCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s5;d25;s26;d27;s4s27;s26;s30;s25s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59438 |
Area: | 680.436 |
Solvation: | -8.41653 |
Coulombic: | -60.8924 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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