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Chemical ID: 7964851
Chemical ID:
7964851
Name [?]:
1-[5-[2,6-bis(4-bromophenyl)-4-pyridyl]-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILES [?]:
CC(=O)N1C(OC(=N1)c2cc(nc(c2)c3ccc(cc3)Br)c4ccc(cc4)Br)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C27H18Br2ClN3O2/c1-16(34)33-27(19-6-12-23(30)13-7-19)35-26(32-33)20-14-24(17-2-8-21(28)9-3-17)31-25(15-20)18-4-10-22(29)11-5-18/h2-15,27H,1H3/t27-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,16,20,23,27,30,34,17,19,24,26,31,33,14,10,2,15,22,29,9,18,25,32,13,11,7,5,21,28,35,12,8,4,3,6/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(17,18)(21,22)(24,25)(28,29)/it:im/rA:35cCCONCOCNCCCNCCCCCCCCBrCCCCCCBrCCCCCCCl/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;d18;d15s19;s18;s11;s22;d23;s24;d25;d22s26;s25;s5;s29;d30;s31;d32;d29s33;s32;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;1.0609,-.5964,-.0113;-1.1558,-.6938,.0094;-1.3233,-2.1576,.0091;-2.7454,-2.3496,.0187;-3.326,-1.1278,.024;-2.457,-.1703,.0251;-4.7883,-.9117,.0339;-5.6732,-1.9951,.0444;-7.0426,-1.7502,.0541;-7.5108,-.5095,.0534;-6.7039,.5429,.0436;-5.3221,.3813,.039;-7.2817,1.9093,.0433;-6.4438,3.0228,.0272;-6.9863,4.2915,.0265;-8.3602,4.4594,.0418;-9.1968,3.3567,.0582;-8.6644,2.0837,.0533;-9.0968,6.201,.0408;-7.9908,-2.8911,.0648;-7.5105,-4.1994,.071;-8.3967,-5.2571,.0814;-9.7605,-5.0204,.0857;-10.2426,-3.7229,.0791;-9.3648,-2.6582,.0745;-10.9691,-6.4747,.1;-.7015,-2.7598,1.2427;-.6556,-2.0336,2.4181;-.0854,-2.5853,3.5498;.4395,-3.8646,3.5061;.3933,-4.5909,2.3295;-.1822,-4.0402,1.1999;1.1564,-4.5581,4.927;
Chemical Details
Atom Count
Formula: | C10H10ClNO2 |
All Atoms: | 53 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.1034 |
Area: | 766.974 |
Solvation: | -3.07098 |
Coulombic: | -34.8357 |
Bond Count [?]
All: | 57 |
Single: | 43 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 611.712 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 9.17 |
LogP (Chemaxon): | 8.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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