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Chemical ID: 7975954
Chemical ID:
7975954
Name [?]:
3-[5-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILES [?]:
c1cc(c(cc1Cl)CCC(=O)O)OCCN2CCCC2
InChi [?]:
InChI=1/C15H20ClNO3/c16-13-4-5-14(12(11-13)3-6-15(18)19)20-10-9-17-7-1-2-8-17/h4-5,11H,1-3,6-10H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:18,19,8,1,2,9,17,20,15,14,5,4,6,3,10,7,16,11,12,13/E:(1,2)(7,8)(18,19)/rA:20nCCCCCCClCCCOOOCCNCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;d10;s10;s3;s13;s14;s15;s16;s17;s18;s16s19;/rC:.034,1.3043,.0604;1.2083,2.0322,.0439;2.4297,1.3778,.1061;2.4696,-.0068,.1849;1.2935,-.7309,.2011;.0759,-.0762,.1389;-1.4009,-.9886,.1589;3.7953,-.7203,.2521;4.2743,-.7705,1.7043;5.6,-1.484,1.7716;6.1094,-1.9087,.7617;6.2149,-1.6476,2.9535;3.586,2.092,.0896;3.2188,3.4704,.004;4.4815,4.3341,-.0188;5.2599,4.0316,-1.2274;6.4843,4.8576,-1.162;6.6906,5.3744,-2.6077;5.2286,5.6229,-3.0633;4.4513,4.4809,-2.3756;
Chemical Details
Atom Count
Formula: | C15H20ClNO3 |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92552 |
Area: | 514.453 |
Solvation: | -3.93579 |
Coulombic: | -38.0422 |
Bond Count [?]
All: | 41 |
Single: | 37 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.777 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.51 |
LogP (Chemaxon): | -1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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