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Chemical ID: 5235427
Chemical ID:
5235427
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)CC4(CCCCC4)OC3=O
InChi [?]:
InChI=1/C17H16O4/c18-15-11-6-2-3-7-12(11)20-13-10-17(8-4-1-5-9-17)21-16(19)14(13)15/h2-3,6-7H,1,4-5,8-10H2
InChi Info:
AuxInfo=1/0/N:16,1,2,15,17,6,3,14,18,12,5,4,10,9,7,20,13,8,21,11,19/E:(4,5)(8,9)/rA:21nCCCCCCCOCCOCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;s12;s13;s14;s15;s16;s13s17;s13;s9s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.51224 |
Area: | 437.065 |
Solvation: | -3.41439 |
Coulombic: | -34.7072 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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