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Chemical ID: 5492056
Chemical ID:
5492056
Name [?]:
N-(3-benzooxazol-2-ylphenyl)-2,3,5,6-tetrafluoro-4-methoxy-benzamide
SMILES [?]:
COc1c(c(c(c(c1F)F)C(=O)Nc2cccc(c2)c3nc4ccccc4o3)F)F
InChi [?]:
InChI=1/C21H12F4N2O3/c1-29-19-17(24)15(22)14(16(23)18(19)25)20(28)26-11-6-4-5-10(9-11)21-27-12-7-2-3-8-13(12)30-21/h2-9H,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,24,25,16,17,15,23,26,19,18,14,22,27,6,5,7,4,8,3,11,20,29,10,30,9,13,21,12,2,28/E:(15,16)(17,18)(22,23)(24,25)/rA:30nCOCCCCCCFFCONCCCCCCCNCCCCCCOFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;d23;s24;d25;d22s26;s20s27;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12F4N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97875 |
Area: | 586.392 |
Solvation: | -7.68106 |
Coulombic: | -53.749 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.325 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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