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Chemical ID: 7965081
Chemical ID:
7965081
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c(co2)c3cc(nc-4c3COc5c4cc(cc5)Cl)c6ccc(cc6)Br
InChi [?]:
InChI=1/C27H15BrClNO3/c28-16-7-5-15(6-8-16)23-12-19(22-14-33-24-4-2-1-3-18(24)27(22)31)21-13-32-25-10-9-17(29)11-20(25)26(21)30-23/h1-12,14H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,28,32,29,31,24,25,22,13,18,10,27,30,23,5,12,21,17,9,14,4,20,16,7,33,26,15,8,19,11/E:(5,6)(7,8)/rA:33nCCCCCCCOCCOCCCNCCCOCCCCCCClCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s9;s12;d13;s14;d15;d12s16;s17;s18;s19;s16d20;s21;d22;s23;s20d24;s23;s14;s27;d28;s29;d30;d27s31;s30;/rC:-.0166,1.3734,.0096;1.1726,2.0882,.0021;2.3864,1.436,-.0134;2.4288,.0456,-.0213;1.224,-.6753,-.0131;.0021,-.0041,.002;1.2884,-2.1499,-.0216;.2798,-2.8338,-.0156;2.6313,-2.7542,-.0381;3.7154,-1.9338,-.0445;3.6097,-.6037,-.036;2.7977,-4.2271,-.047;3.3882,-4.8942,1.0337;3.5272,-6.277,.9879;3.1097,-6.9731,-.0657;2.5502,-6.3772,-1.0994;2.3675,-4.9905,-1.125;1.7152,-4.3874,-2.3368;2.1354,-5.0448,-3.5231;1.8737,-6.3695,-3.474;2.071,-7.1083,-2.2975;1.8239,-8.4728,-2.2684;1.3633,-9.1088,-3.4066;1.1519,-8.3821,-4.5667;1.3981,-7.024,-4.6027;1.0508,-10.8163,-3.3818;4.1512,-6.9866,2.1315;4.5885,-6.2705,3.2442;5.1683,-6.9353,4.3054;5.3164,-8.311,4.2657;4.8837,-9.0269,3.1628;4.2969,-8.3722,2.0992;6.1129,-9.2154,5.7229;
Chemical Details
Atom Count
Formula: | C12H24N2 |
All Atoms: | 48 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1675 |
Area: | 671.073 |
Solvation: | -3.60928 |
Coulombic: | -32.3332 |
Bond Count [?]
All: | 53 |
Single: | 39 |
Double: | 14 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 516.77 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.37 |
LogP (Chemaxon): | 7.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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