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Chemical ID: 7967261
Chemical ID:
7967261
Name [?]:
4-(4-chlorophenyl)-7-(4-methoxyphenyl)-9-(p-tolyl)-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
Cc1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)OC)N=C(CC3)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C26H22ClN3O/c1-17-3-5-19(6-4-17)25-23-15-16-24(18-7-9-20(27)10-8-18)28-26(23)30(29-25)21-11-13-22(31-2)14-12-21/h3-14H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,4,6,26,30,27,29,14,18,15,17,24,23,2,25,5,28,13,16,9,22,8,10,31,21,12,11,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCCCNNCCCCCCOCNCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;d21;s22;s9s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0239,-2.0665,-1.2145;.0392,-2.7722,-.0132;.0359,-2.0796,1.1958;.0229,-.6995,1.1975;.0583,-4.2561,-.0214;.7152,-5.0683,.897;.481,-6.3899,.5414;-.2937,-6.3755,-.5717;-.551,-5.0346,-.8998;-.759,-7.4989,-1.2674;.032,-8.637,-1.3577;-.4271,-9.7437,-2.0435;-1.6785,-9.7192,-2.6426;-2.4692,-8.5826,-2.5528;-2.0138,-7.4772,-1.8624;-2.1297,-10.8091,-3.3181;-3.4291,-10.4795,-3.813;.9853,-7.4235,1.2655;1.477,-7.1886,2.4494;1.4299,-5.8438,3.1143;1.5599,-4.7075,2.0929;2.1118,-8.3014,3.1732;2.6473,-8.0954,4.4487;3.2401,-9.1426,5.1211;3.306,-10.3968,4.5363;2.7777,-10.6082,3.2732;2.1772,-9.5716,2.5913;4.0549,-11.7097,5.3903;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9532 |
Area: | 658.641 |
Solvation: | -3.51285 |
Coulombic: | -21.2565 |
Bond Count [?]
All: | 57 |
Single: | 45 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.925 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.26 |
LogP (Chemaxon): | 6.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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