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Chemical ID: 7964804
Chemical ID:
7964804
Name [?]:
1-[2-(4-bromophenyl)-5-[2-(4-chlorophenyl)-6-(p-tolyl)-4-pyridyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILES [?]:
Cc1ccc(cc1)c2cc(cc(n2)c3ccc(cc3)Cl)C4=NN(C(O4)c5ccc(cc5)Br)C(=O)C
InChi [?]:
InChI=1/C28H21BrClN3O2/c1-17-3-5-19(6-4-17)25-15-22(16-26(31-25)20-9-13-24(30)14-10-20)27-32-33(18(2)34)28(35-27)21-7-11-23(29)12-8-21/h3-16,28H,1-2H3/t28-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,35,3,7,4,6,27,31,15,19,28,30,16,18,9,11,2,33,5,14,26,10,29,17,8,12,21,24,32,20,13,22,23,34,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/it:im/rA:35cCCCCCCCCCCCCNCCCCCCClCNNCOCCCCCCBrCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s22;s23;s21s24;s24;s26;d27;s28;d29;d26s30;s29;s23;d33;s33;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2012;.0244,-2.0665,-1.2147;.0396,-2.7723,-.0132;.0359,-2.0796,1.1959;.0229,-.6995,1.1976;.0592,-4.2558,-.0214;.0686,-4.9494,1.1846;.0871,-6.3479,1.165;.0955,-6.9943,-.0758;.0851,-6.2291,-1.2374;.0622,-4.9043,-1.178;.0943,-6.9032,-2.5589;.1074,-8.2947,-2.6337;.1159,-8.917,-3.8653;.112,-8.1613,-5.0253;.0994,-6.7786,-4.9562;.0841,-6.147,-3.7295;.1233,-8.9501,-6.5717;.0981,-7.1233,2.4234;.0861,-6.5865,3.5997;.1016,-7.5808,4.5888;.1257,-8.8596,3.8574;.116,-8.4751,2.4749;-1.0993,-9.6755,4.1812;-2.2863,-9.0429,4.5002;-3.4102,-9.7908,4.7968;-3.3471,-11.1724,4.7743;-2.1591,-11.8049,4.455;-1.0371,-11.0562,4.1534;-4.8842,-12.1962,5.1806;.0962,-7.404,5.9249;.112,-8.3659,6.6642;.0707,-6.0115,6.5006;
Chemical Details
Atom Count
Formula: | C12H16ClNO |
All Atoms: | 56 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.7549 |
Area: | 753.828 |
Solvation: | -3.09077 |
Coulombic: | -34.8475 |
Bond Count [?]
All: | 60 |
Single: | 46 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 546.842 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 8.81 |
LogP (Chemaxon): | 8.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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