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Chemical ID: 7967259
Chemical ID:
7967259
Name [?]:
4-(4-chlorophenyl)-7,9-bis(p-tolyl)-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
Cc1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)C)N=C(CC3)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C26H22ClN3/c1-17-3-7-20(8-4-17)25-23-15-16-24(19-9-11-21(27)12-10-19)28-26(23)30(29-25)22-13-5-18(2)6-14-22/h3-14H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,3,7,15,17,4,6,25,29,26,28,14,18,23,22,2,16,24,5,27,13,9,21,8,10,30,20,12,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCNNCCCCCCCNCCCCCCCCCCl/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;.0244,-2.0665,-1.2145;.0401,-2.7722,-.0132;.0368,-2.0796,1.1958;.0229,-.6995,1.1975;.0597,-4.2561,-.0214;.7172,-5.0681,.8971;.4838,-6.3896,.5414;-.291,-6.3755,-.572;-.5494,-5.0346,-.8996;-.7546,-7.4982,-1.268;.0367,-8.6359,-1.3596;-.4236,-9.7418,-2.047;-1.6709,-9.7172,-2.6436;-2.4611,-8.5857,-2.5547;-2.0092,-7.4787,-1.8635;-2.17,-10.9257,-3.3929;.9887,-7.4231,1.2652;1.4802,-7.1882,2.4492;1.4323,-5.8435,3.1143;1.5616,-4.707,2.0931;2.1155,-8.3008,3.1729;2.6509,-8.0946,4.4484;3.2446,-9.1415,5.1204;3.3118,-10.3955,4.5353;2.7836,-10.607,3.2721;2.1818,-9.5708,2.5908;4.0619,-11.708,5.3888;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8283 |
Area: | 643.776 |
Solvation: | -2.26607 |
Coulombic: | -14.874 |
Bond Count [?]
All: | 56 |
Single: | 44 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 411.926 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.78 |
LogP (Chemaxon): | 7.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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