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Chemical ID: 7975367
Chemical ID:
7975367
Name [?]:
2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
SMILES [?]:
Cc1ccc(cc1C)OCCOc2ccc3ccccc3c2C(=O)O
InChi [?]:
InChI=1/C21H20O4/c1-14-7-9-17(13-15(14)2)24-11-12-25-19-10-8-16-5-3-4-6-18(16)20(19)21(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,18,19,17,20,3,15,4,14,10,11,6,2,7,16,5,21,13,22,23,24,25,9,12/E:(22,23)/rA:25nCCCCCCCCOCCOCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s11;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s22;d23;s23;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.2;.024,-2.0688,-1.2103;.0391,-2.7702,-.0132;.0359,-2.0821,1.1912;.0229,-.7005,1.1961;.0194,.0478,2.5042;.0567,-4.1291,-.0207;.0549,-4.5346,-1.3909;.0743,-6.0624,-1.4706;-1.1374,-6.5835,-.9206;-1.0632,-7.9331,-1.0181;.0703,-8.5275,-1.5761;.187,-9.8751,-1.6929;-.841,-10.7288,-1.2515;-.7291,-12.1243,-1.3681;-1.7436,-12.9207,-.93;-2.8929,-12.3728,-.3668;-3.034,-11.0226,-.2385;-2.0108,-10.1752,-.6784;-2.1182,-8.7216,-.5546;-3.3117,-8.105,.0387;-3.3575,-7.8976,1.2358;-4.3568,-7.7688,-.7442;
Chemical Details
Atom Count
Formula: | C21H20O4 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89085 |
Area: | 559.527 |
Solvation: | -5.09731 |
Coulombic: | -43.7717 |
Bond Count [?]
All: | 47 |
Single: | 38 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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