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Chemical ID: 7967242
Chemical ID:
7967242
Name [?]:
4,7-bis(4-fluorophenyl)-9-phenyl-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
c1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)F)N=C(CC3)c5ccc(cc5)F
InChi [?]:
InChI=1/C24H17F2N3/c25-18-8-6-16(7-9-18)22-15-14-21-23(17-4-2-1-3-5-17)28-29(24(21)27-22)20-12-10-19(26)11-13-20/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,28,25,27,14,16,13,17,22,21,23,4,26,15,12,8,20,7,9,29,18,19,11,10/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCNNCCCCCCFNCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s20;s8s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:-.0167,1.379,.0096;1.1687,2.0919,.0021;2.3774,1.4258,-.0135;2.4021,.0327,-.0212;1.2051,-.6804,-.0131;.0021,-.0041,.002;3.6988,-.689,-.0385;3.9675,-1.8985,.5941;5.2884,-2.2337,.3291;5.8079,-1.2445,-.4398;4.7964,-.2962,-.6625;7.1189,-1.1823,-.9287;8.1697,-1.6747,-.1658;9.4615,-1.6128,-.6499;9.7095,-1.0602,-1.8954;8.663,-.5686,-2.6578;7.3692,-.6333,-2.1796;10.9741,-1.0002,-2.3671;5.8427,-3.3801,.8045;5.0658,-4.3041,1.2962;3.5672,-4.2223,1.2786;3.082,-2.7766,1.4417;5.6912,-5.4907,1.9003;4.895,-6.5092,2.4347;5.4873,-7.618,2.9992;6.8692,-7.7256,3.0381;7.6642,-6.7196,2.5101;7.0846,-5.6081,1.9376;7.4436,-8.8151,3.5933;
Chemical Details
Atom Count
Formula: | C13H19NO |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5535 |
Area: | 575.554 |
Solvation: | -3.83538 |
Coulombic: | -21.0517 |
Bond Count [?]
All: | 50 |
Single: | 38 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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