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Chemical ID: 7967264
Chemical ID:
7967264
Name [?]:
7-(4-chlorophenyl)-4-(4-fluorophenyl)-9-(p-tolyl)-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
Cc1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)Cl)N=C(CC3)c5ccc(cc5)F
InChi [?]:
InChI=1/C25H19ClFN3/c1-16-2-4-18(5-3-16)24-22-14-15-23(17-6-10-20(27)11-7-17)28-25(22)30(29-24)21-12-8-19(26)9-13-21/h2-13H,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,25,29,15,17,26,28,14,18,23,22,2,24,5,16,27,13,9,21,8,10,19,30,20,12,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCCCNNCCCCCCClNCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s16;s10;d20;s21;s9s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0239,-2.0665,-1.2145;.0392,-2.7722,-.0132;.0359,-2.0797,1.1958;.0229,-.6995,1.1975;.0583,-4.2562,-.0214;.7154,-5.0684,.8972;.4816,-6.3898,.5414;-.293,-6.3754,-.572;-.5509,-5.0344,-.8997;-.7573,-7.4982,-1.268;.0335,-8.6363,-1.359;-.427,-9.7425,-2.0456;-1.6753,-9.7176,-2.6426;-2.4651,-8.5847,-2.5538;-2.0118,-7.4778,-1.8636;-2.2511,-11.1099,-3.505;.986,-7.4235,1.2653;1.4774,-7.1886,2.4496;1.4294,-5.844,3.1148;1.5597,-4.7075,2.0933;2.1125,-8.301,3.1731;2.6477,-8.0946,4.4489;3.2413,-9.1409,5.1212;3.3088,-10.3961,4.5357;2.7806,-10.6073,3.271;2.1787,-9.5711,2.5906;3.8921,-11.4176,5.2001;
Chemical Details
Atom Count
Formula: | C15H17N |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6542 |
Area: | 627.622 |
Solvation: | -3.03635 |
Coulombic: | -17.9929 |
Bond Count [?]
All: | 53 |
Single: | 41 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.89 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.5 |
LogP (Chemaxon): | 7.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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