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Chemical ID: 7967239
Chemical ID:
7967239
Name [?]:
3-(4-fluorophenyl)-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)F
InChi [?]:
InChI=1/C25H20FN3/c1-17-7-13-21(14-8-17)29-25-22(24(28-29)19-5-3-2-4-6-19)15-16-23(27-25)18-9-11-20(26)12-10-18/h2-14H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,3,7,24,28,25,27,4,6,19,20,2,23,13,26,5,10,21,11,9,29,22,12,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCNCCCNCCCCCCCCCNCCCCCCF/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;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0058,-.6874,-1.2002;.0245,-2.0683,-1.2113;.0401,-2.7707,-.0132;.0368,-2.0813,1.1925;.0229,-.7004,1.1966;.0586,-4.1704,-.0209;.6981,-4.9649,.8724;.4492,-6.2808,.5042;-.3466,-6.2617,-.6366;-.587,-5.0004,-.9518;-.8448,-7.4518,-1.37;-.0575,-8.5979,-1.4597;-.5257,-9.7019,-2.1431;-1.7738,-9.6718,-2.7386;-2.5595,-8.5367,-2.6526;-2.1038,-7.4292,-1.9665;.9998,-7.4421,1.2929;2.3066,-6.9794,1.949;2.1743,-5.5951,2.5145;1.4457,-4.6627,1.9667;2.904,-5.274,3.7508;3.7012,-6.2436,4.3679;4.3825,-5.9362,5.5256;4.2787,-4.669,6.0791;3.4897,-3.7033,5.4726;2.8082,-3.9958,4.3112;4.9488,-4.374,7.2145;
Chemical Details
Atom Count
Formula: | C13H19NO |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6864 |
Area: | 592.058 |
Solvation: | -3.11502 |
Coulombic: | -17.9678 |
Bond Count [?]
All: | 53 |
Single: | 41 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.88 |
LogP (Chemaxon): | 6.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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