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Chemical ID: 5871654
Chemical ID:
5871654
Name [?]:
3-benzooxazol-2-yl-4-fluoro-aniline
SMILES [?]:
c1ccc2c(c1)nc(o2)c3cc(ccc3F)N
InChi [?]:
InChI=1/C13H9FN2O/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,14,11,12,10,15,5,4,8,16,17,7,9/rA:17nCCCCCCNCOCCCCCCFN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9FN2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22209 |
Area: | 389.225 |
Solvation: | -2.50853 |
Coulombic: | -35.3755 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 228.222 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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