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Chemical ID: 7465411
Chemical ID:
7465411
Name [?]:
2-[5-(difluoromethyl)isoxazol-3-yl]-4-methyl-phenol
SMILES [?]:
Cc1ccc(c(c1)c2cc(on2)C(F)F)O
InChi [?]:
InChI=1/C11H9F2NO2/c1-6-2-3-9(15)7(4-6)8-5-10(11(12)13)16-14-8/h2-5,11,15H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,2,6,8,5,10,13,14,15,12,16,11/E:(12,13)/rA:16nCCCCCCCCCCONCFFO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9F2NO2 |
All Atoms: | 25 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.00731 |
Area: | 371.843 |
Solvation: | -4.28876 |
Coulombic: | -30.0204 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.192 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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