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Chemical ID: 7964344
Chemical ID:
7964344
Name [?]:
2,4-bis(4-chlorophenyl)-6-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)pyridine
SMILES [?]:
c1cc(ccc1c2cc(nc(c2)c3ccc4c(c3)OCCO4)c5ccc(cc5)Cl)Cl
InChi [?]:
InChI=1/C25H17Cl2NO2/c26-20-6-1-16(2-7-20)19-13-22(17-3-8-21(27)9-4-17)28-23(14-19)18-5-10-24-25(15-18)30-12-11-29-24/h1-10,13-15H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,5,24,28,14,2,4,25,27,15,21,20,8,12,18,6,23,13,7,3,26,9,11,16,17,30,29,10,22,19/E:(1,2)(3,4)(6,7)(8,9)/rA:30nCCCCCCCCCNCCCCCCCCOCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s9;s23;d24;s25;d26;d23s27;s26;s3;/rC:-.0168,1.3893,.0097;1.17,2.0932,.0021;2.3782,1.4173,-.013;2.4022,.0331,-.0207;1.2207,-.6798,-.0137;.0021,-.0041,.002;-1.2713,-.7658,.0096;-1.2694,-2.1627,.007;-2.4836,-2.8417,.0142;-3.6323,-2.1787,.0231;-3.6736,-.8532,.0259;-2.5004,-.1039,.0253;-4.9851,-.161,.0359;-5.0427,1.2318,.0331;-6.2645,1.8647,.046;-7.4505,1.1292,.0602;-7.3991,-.2556,.057;-6.1645,-.8975,.0424;-8.4997,-1.0521,.0513;-9.6221,-.2914,.4856;-9.6744,.9984,-.3415;-8.6073,1.8405,.0821;-2.4937,-4.3252,.0115;-1.2928,-5.0324,.0075;-1.3074,-6.4122,.005;-2.5124,-7.094,.0059;-3.708,-6.3959,.0099;-3.704,-5.0161,.0187;-2.5242,-8.8299,.0015;3.868,2.3085,-.0231;
Chemical Details
Atom Count
Formula: | C10H12BrNO |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9356 |
Area: | 659.732 |
Solvation: | -3.5577 |
Coulombic: | -25.8217 |
Bond Count [?]
All: | 51 |
Single: | 39 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.63 |
LogP (Chemaxon): | 6.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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