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Chemical ID: 7963358
Chemical ID:
7963358
Name [?]:
5-[4-(4-ethylphenoxy)phenyl]-2H-pyrazole-3-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)Oc2ccc(cc2)c3cc([nH]n3)C(=O)O
InChi [?]:
InChI=1/C18H16N2O3/c1-2-12-3-7-14(8-4-12)23-15-9-5-13(6-10-15)16-11-17(18(21)22)20-19-16/h3-11H,2H2,1H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,12,14,5,7,11,15,17,3,13,6,10,16,18,21,20,19,22,23,9/E:(3,4)(5,6)(7,8)(9,10)(21,22)/rA:23nCCCCCCCCOCCCCCCCCCNNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s18;d16s19;s18;d21;s21;/rC:1.3361,4.3258,-5.2019;1.722,3.4485,-6.3945;1.967,2.0385,-5.9225;3.2332,1.6558,-5.5196;3.4606,.3638,-5.0869;2.417,-.5501,-5.0564;1.1472,-.1634,-5.4608;.9241,1.1313,-5.8877;2.6381,-1.8218,-4.6316;3.9758,-1.9396,-4.4246;4.5042,-1.7112,-3.1612;5.8617,-1.8296,-2.9484;6.703,-2.1795,-4.0027;6.1699,-2.4086,-5.2695;4.8111,-2.2938,-5.4756;8.1645,-2.3073,-3.7768;9.1282,-2.646,-4.7437;10.3366,-2.641,-4.0717;10.0567,-2.311,-2.7749;8.7945,-2.1186,-2.6363;11.661,-2.9338,-4.6395;11.7686,-3.2161,-5.8169;12.7559,-2.889,-3.8543;
Chemical Details
Atom Count
Formula: | C9H11NO |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88743 |
Area: | 524.713 |
Solvation: | -3.23039 |
Coulombic: | -46.9717 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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