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Chemical ID: 4705817
Chemical ID:
4705817
Name [?]:
None
SMILES [?]:
CC1=Nc2ccccc2Oc3c1ncc(c3)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3N2O/c1-8-13-12(6-9(7-18-13)14(15,16)17)20-11-5-3-2-4-10(11)19-8/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,5,8,16,14,2,15,4,9,11,12,17,18,19,20,13,3,10/E:(15,16,17)/rA:20nCCNCCCCCCOCCNCCCCFFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s10;s2s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9F3N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66497 |
Area: | 411.099 |
Solvation: | -2.61251 |
Coulombic: | -37.2468 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 278.229 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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