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Chemical ID: 7964509
Chemical ID:
7964509
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)c2cc(nc-3c2COc4c3cccc4)c5ccccc5
InChi [?]:
InChI=1/C25H19NO/c1-17-11-13-18(14-12-17)21-15-23(19-7-3-2-4-8-19)26-25-20-9-5-6-10-24(20)27-16-22(21)25/h2-15H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,19,20,23,27,18,21,3,7,4,6,9,14,2,5,22,17,8,13,10,16,12,11,15/E:(3,4)(7,8)(11,12)(13,14)/rA:27nCCCCCCCCCCNCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;s15;s12d16;s17;d18;s19;s16d20;s10;s22;d23;s24;d25;d22s26;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0244,-2.0665,-1.2146;.0401,-2.7722,-.0132;.0368,-2.0796,1.1958;.0229,-.6995,1.1975;.0597,-4.256,-.0214;-.8496,-4.986,-.7958;-.8002,-6.376,-.7768;.0953,-7.0195,-.034;.9651,-6.3635,.7067;.9842,-4.9642,.7343;2.0115,-4.2901,1.5992;2.2036,-5.002,2.8126;2.568,-6.2824,2.583;1.9808,-7.0342,1.5538;2.3459,-8.3561,1.346;3.3092,-8.9338,2.1507;3.9034,-8.1931,3.1578;3.543,-6.8778,3.3727;-1.7619,-7.1524,-1.5976;-2.7025,-6.4913,-2.3849;-3.5947,-7.2185,-3.1464;-3.5567,-8.6011,-3.1287;-2.6251,-9.2626,-2.349;-1.7241,-8.5454,-1.5883;
Chemical Details
Atom Count
Formula: | C12H17ClN2 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5648 |
Area: | 555.908 |
Solvation: | -2.33289 |
Coulombic: | -18.1581 |
Bond Count [?]
All: | 50 |
Single: | 38 |
Double: | 12 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 349.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.81 |
LogP (Chemaxon): | 6.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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