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Chemical ID: 4560163
Chemical ID:
4560163
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1c3c(c(c2)C)c(co3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H17FO3/c1-3-4-14-10-18(23)25-17-9-12(2)19-16(11-24-21(19)20(14)17)13-5-7-15(22)8-6-13/h5-11H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,3,20,24,21,23,14,5,17,13,19,4,22,16,9,6,12,10,11,25,7,18,8/E:(5,6)(7,8)/rA:25nCCCCCCOOCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s13;s12;d16;s11s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17FO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14155 |
Area: | 506.701 |
Solvation: | -3.52598 |
Coulombic: | -31.1704 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.356 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.66 |
LogP (Chemaxon): | 6.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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