Chemical ID: 7964850

Cc1ccc(cc1)C2N(N=C(O2)c3cc(nc(c3)c4ccc(cc4)Br)c5ccc(cc5)Br)C(=O)C
Chemical ID:
7964850
Name [?]:
1-[5-[2,6-bis(4-bromophenyl)-4-pyridyl]-2-(p-tolyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILES [?]:
Cc1ccc(cc1)C2N(N=C(O2)c3cc(nc(c3)c4ccc(cc4)Br)c5ccc(cc5)Br)C(=O)C
InChi [?]:
InChI=1/C28H21Br2N3O2/c1-17-3-5-21(6-4-17)28-33(18(2)34)32-27(35-28)22-15-25(19-7-11-23(29)12-8-19)31-26(16-22)20-9-13-24(30)14-10-20/h3-16,28H,1-2H3/t28-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,35,3,7,4,6,20,24,27,31,21,23,28,30,18,14,2,33,19,26,5,13,22,29,17,15,11,8,25,32,16,10,9,34,12/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(23,24)(25,26)(29,30)/it:im/rA:35cCCCCCCCCNNCOCCCNCCCCCCCCBrCCCCCCBrCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;d22;d19s23;s22;s15;s26;d27;s28;d29;d26s30;s29;s9;d33;s33;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6887,-1.1989;.0245,-2.0709,-1.2065;.04,-2.7685,-.0132;.0373,-2.0839,1.1877;.0229,-.7016,1.1953;.0595,-4.2753,-.0215;-.5374,-4.8054,1.2168;.4858,-5.534,1.8409;1.5662,-5.488,1.1321;1.4098,-4.7602,.0025;2.8293,-6.1545,1.5133;3.9643,-6.0582,.7012;5.1344,-6.6995,1.095;5.1814,-7.3946,2.2234;4.1267,-7.5088,3.0193;2.9216,-6.8925,2.6981;4.235,-8.2988,4.2703;3.1319,-8.4307,5.1116;3.2377,-9.167,6.2739;4.4369,-9.774,6.6047;5.5357,-9.6456,5.7727;5.4387,-8.9163,4.6053;4.5748,-10.7815,8.199;6.3444,-6.605,.2418;6.3086,-5.8731,-.9436;7.4369,-5.7879,-1.7334;8.6028,-6.4279,-1.3501;8.6434,-7.1566,-.1739;7.5223,-7.2432,.6259;10.1453,-6.3069,-2.4373;-1.799,-4.6279,1.6566;-2.5811,-3.9672,1.0055;-2.2382,-5.25,2.9571;

Chemical Details

Atom Count
Formula:C10H10ClNO2
All Atoms:56
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.7059
Area:750.844
Solvation:-3.06519
Coulombic:-34.525
Bond Count [?]
All:60
Single:46
Double:14
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:591.293
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:8.99
LogP (Chemaxon):8.37

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