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Chemical ID: 7979103
Chemical ID:
7979103
Name [?]:
4-[4-[(2,6-diethylphenyl)carbamoyl]phenoxy]butanoic acid
SMILES [?]:
CCc1cccc(c1NC(=O)c2ccc(cc2)OCCCC(=O)O)CC
InChi [?]:
InChI=1/C21H25NO4/c1-3-15-7-5-8-16(4-2)20(15)22-21(25)17-10-12-18(13-11-17)26-14-6-9-19(23)24/h5,7-8,10-13H,3-4,6,9,14H2,1-2H3,(H,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,2,25,5,20,4,6,21,13,17,14,16,19,3,7,12,15,22,8,10,9,23,24,11,18/E:(1,2)(3,4)(7,8)(10,11)(12,13)(15,16)(23,24)/rA:26nCCCCCCCCNCOCCCCCCOCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;d22;s22;s7;s25;/rC:-.7609,-2.9527,-.6777;.5142,-2.1743,-.3473;.9184,-1.3437,-1.538;.1736,-1.3928,-2.7;.5441,-.6314,-3.7933;1.661,.1813,-3.7271;2.4102,.235,-2.5681;2.0372,-.5238,-1.4662;2.7936,-.4718,-.2911;2.306,.1565,.797;1.1747,.6023,.7857;3.145,.3036,2.002;4.4474,-.2029,2.015;5.227,-.0636,3.1415;4.7201,.5793,4.2647;3.4252,1.0845,4.2559;2.6413,.9549,3.1312;5.4914,.7138,5.3733;4.7033,1.4067,6.3432;5.5186,1.5921,7.6245;4.6748,2.3341,8.663;5.4778,2.5167,9.9251;6.6089,2.0965,9.9876;4.9364,3.1461,10.9799;3.6275,1.1205,-2.4971;4.875,.3003,-2.8317;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5225 |
Area: | 605.349 |
Solvation: | -4.6112 |
Coulombic: | -55.3424 |
Bond Count [?]
All: | 52 |
Single: | 44 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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