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Chemical ID: 7967244
Chemical ID:
7967244
Name [?]:
3-(4-methoxyphenyl)-7-phenyl-9-(p-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-2,7,10-triene
SMILES [?]:
Cc1ccc(cc1)n2c3c(c(n2)c4ccccc4)CCC(=N3)c5ccc(cc5)OC
InChi [?]:
InChI=1/C26H23N3O/c1-18-8-12-21(13-9-18)29-26-23(25(28-29)20-6-4-3-5-7-20)16-17-24(27-26)19-10-14-22(30-2)15-11-19/h3-15H,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,16,15,17,14,18,3,7,24,28,4,6,25,27,19,20,2,23,13,5,26,10,21,11,9,22,12,8,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCNCCCNCCCCCCCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s10;s19;s20;s9d21;s21;s23;d24;s25;d26;d23s27;s26;s29;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6874,-1.2002;.0239,-2.0683,-1.2113;.0391,-2.7707,-.0132;.0359,-2.0814,1.1925;.0229,-.7004,1.1966;.0572,-4.1705,-.0209;.6963,-4.9651,.8725;.4473,-6.2809,.5041;-.3482,-6.2615,-.637;-.5885,-5.0001,-.9518;-.846,-7.4515,-1.3709;-.0585,-8.5974,-1.4608;-.5263,-9.7013,-2.1446;-1.7744,-9.6713,-2.7401;-2.5604,-8.5363,-2.654;-2.1048,-7.4288,-1.9677;.9974,-7.4424,1.2928;2.3043,-6.9803,1.9493;2.1722,-5.5961,2.515;1.4437,-4.6631,1.9671;2.9017,-5.2754,3.7505;3.6992,-6.2462,4.3672;4.3807,-5.9406,5.5239;4.2774,-4.6708,6.0794;3.4864,-3.7031,5.4712;2.8057,-3.9966,4.3109;4.9511,-4.3746,7.2203;4.6486,-3.0145,7.5374;
Chemical Details
Atom Count
Formula: | C13H19NO |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0035 |
Area: | 623.083 |
Solvation: | -3.57356 |
Coulombic: | -21.2666 |
Bond Count [?]
All: | 57 |
Single: | 45 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.64 |
LogP (Chemaxon): | 6.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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