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Chemical ID: 7965949
Chemical ID:
7965949
Name [?]:
5-chloro-3-[1-(p-tolyl)pyrazol-4-yl]-benzo[d]isoxazole
SMILES [?]:
Cc1ccc(cc1)n2cc(cn2)c3c4cc(ccc4on3)Cl
InChi [?]:
InChI=1/C17H12ClN3O/c1-11-2-5-14(6-3-11)21-10-12(9-19-21)17-15-8-13(18)4-7-16(15)22-20-17/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,17,4,6,18,15,11,9,2,10,16,5,14,19,13,22,12,21,8,20/E:(2,3)(5,6)/rA:22nCCCCCCCNCCCNCCCCCCCONCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s10;s13;s14;d15;s16;d17;d14s18;s19;d13s20;s16;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6875,-1.2001;.0244,-2.0685,-1.211;.0396,-2.7706,-.0132;.0359,-2.0815,1.1922;.0229,-.7004,1.1965;.0581,-4.1719,-.0209;.0686,-4.9688,1.0681;.0853,-6.2632,.6317;.0847,-6.2356,-.7781;.0629,-4.9863,-1.1597;.1018,-7.4753,1.4845;-.5564,-8.7593,1.1912;-1.3341,-9.2219,.1295;-1.8177,-10.5118,.1491;-1.5345,-11.3501,1.2193;-.7679,-10.9051,2.2741;-.2705,-9.6072,2.2716;.4883,-8.9076,3.1403;.7079,-7.6063,2.6344;-2.786,-11.0917,-1.1699;
Chemical Details
Atom Count
Formula: | C7H15NO |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64912 |
Area: | 506.455 |
Solvation: | -3.01224 |
Coulombic: | -9.62001 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.75 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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