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Chemical ID: 7965955
Chemical ID:
7965955
Name [?]:
5-fluoro-3-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-benzo[d]isoxazole
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)n2cc(cn2)c3c4cc(ccc4on3)F
InChi [?]:
InChI=1/C17H12FN3O3S/c1-25(22,23)14-5-3-13(4-6-14)21-10-11(9-19-21)17-15-8-12(18)2-7-16(15)24-20-17/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,7,9,6,10,21,18,14,12,13,19,8,5,17,22,16,25,15,24,11,3,4,23,2/E:(3,4)(5,6)(22,23)/CRV:25.6/rA:25nCSOOCCCCCCNCCCNCCCCCCCONF/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s11d14;s13;s16;s17;d18;s19;d20;d17s21;s22;d16s23;s19;/rC:-.0225,1.8097,.012;.0021,-.0041,.002;.8725,-.5214,.999;-1.2928,-.544,-.224;.851,-.3858,-1.494;.1407,-.5406,-2.6703;.8033,-.8398,-3.8446;2.1841,-.9852,-3.8432;2.8946,-.8291,-2.6606;2.2269,-.5243,-1.4906;2.8594,-1.2892,-5.0331;4.1913,-1.461,-5.165;4.4429,-1.7423,-6.4779;3.207,-1.7377,-7.157;2.2675,-1.473,-6.2885;5.7721,-2.004,-7.079;6.0657,-2.9396,-8.1773;5.2807,-3.8037,-8.9412;5.8687,-4.5714,-9.9238;7.2364,-4.4869,-10.1544;8.0215,-3.6371,-9.4063;7.4462,-2.8556,-8.4114;7.9464,-1.9549,-7.54;6.9017,-1.4435,-6.7373;5.1121,-5.4097,-10.6654;
Chemical Details
Atom Count
Formula: | C7H15NO |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78701 |
Area: | 538.309 |
Solvation: | -5.67071 |
Coulombic: | -13.0973 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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