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Chemical ID: 7976707
Chemical ID:
7976707
Name [?]:
4-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxo-butanoic acid
SMILES [?]:
COc1ccc(cc1)OCCOc2cccc(c2)CNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C20H23NO6/c1-25-16-5-7-17(8-6-16)26-11-12-27-18-4-2-3-15(13-18)14-21-19(22)9-10-20(23)24/h2-8,13H,9-12,14H2,1H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,4,8,5,7,23,24,10,11,18,19,17,3,6,13,21,25,20,22,26,27,2,9,12/E:(5,6)(7,8)(23,24)/rA:27nCOCCCCCCOCCOCCCCCCCNCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;d21;s21;s23;s24;d25;s25;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6474,-.3821,-1.1336;1.1367,.5788,-2.0059;1.7922,.1948,-3.1595;1.9617,-1.1518,-3.4453;1.4733,-2.1128,-2.5726;.8215,-1.7287,-1.4168;2.6063,-1.5299,-4.5814;2.6206,-2.9588,-4.5921;3.3356,-3.4522,-5.8515;4.7091,-3.0606,-5.8038;5.2894,-3.5241,-6.942;4.5339,-4.2234,-7.8722;5.126,-4.693,-9.0284;6.4705,-4.4666,-9.2593;7.2255,-3.7705,-8.3338;6.6367,-3.2937,-7.1784;8.6906,-3.526,-8.5884;8.8566,-2.262,-9.3101;10.0897,-1.8357,-9.648;11.062,-2.4986,-9.3544;10.2604,-.5355,-10.3904;11.7479,-.2873,-10.6489;11.9186,1.013,-11.3913;10.95,1.6734,-11.6838;13.1467,1.4375,-11.7278;
Chemical Details
Atom Count
Formula: | C20H23NO6 |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64336 |
Area: | 641.162 |
Solvation: | -7.38569 |
Coulombic: | -67.2409 |
Bond Count [?]
All: | 51 |
Single: | 43 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 373.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.08 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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