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Chemical ID: 4566540
Chemical ID:
4566540
Name [?]:
None
SMILES [?]:
CCCCc1cc(=O)oc2c1c3c(c(c2)C)c(co3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H19FO3/c1-3-4-5-15-11-19(24)26-18-10-13(2)20-17(12-25-22(20)21(15)18)14-6-8-16(23)9-7-14/h6-12H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,3,4,21,25,22,24,15,6,18,14,20,5,23,17,10,7,13,11,12,26,8,19,9/E:(6,7)(8,9)/rA:26nCCCCCCCOOCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5s10;d11;s12;d13;d10s14;s14;s13;d17;s12s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19FO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7575 |
Area: | 531.984 |
Solvation: | -3.54212 |
Coulombic: | -31.4747 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.23 |
LogP (Chemaxon): | 6.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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