Chemical ID: 7967264

Cc1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)Cl)N=C(CC3)c5ccc(cc5)F
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

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