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Chemical ID: 7968807
Chemical ID:
7968807
Name [?]:
6-(5-chloro-2-methoxy-phenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
COc1ccc(cc1c2cc(c(c(=O)[nH]2)C#N)C(F)(F)F)Cl
InChi [?]:
InChI=1/C14H8ClF3N2O2/c1-22-12-3-2-7(15)4-8(12)11-5-10(14(16,17)18)9(6-19)13(21)20-11/h2-5H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,10,16,6,8,12,11,9,3,13,18,22,19,20,21,17,15,14,2/E:(16,17,18)/rA:22nCOCCCCCCCCCCCONCNCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s12;d13;s9s13;s12;t16;s11;s18;s18;s18;s6;/rC:-.8463,-2.2454,-4.5414;-.58,-2.5633,-3.1739;.355,-1.68,-2.7407;.8463,-.7094,-3.5997;1.7982,.1889,-3.1584;2.2694,.128,-1.856;1.7914,-.8309,-.9878;.8238,-1.742,-1.4206;.3077,-2.7692,-.4982;-.2553,-2.386,.7058;-.7438,-3.3489,1.5791;-.6571,-4.6963,1.2233;-.0731,-5.0479,-.0197;.0095,-6.2202,-.3438;.3859,-4.0881,-.8448;-1.152,-5.7112,2.1039;-1.5447,-6.5164,2.8025;-1.3591,-2.9449,2.8941;-1.7713,-4.0883,3.587;-.4138,-2.2522,3.6581;-2.4635,-2.1192,2.6581;3.4668,1.2631,-1.316;
Chemical Details
Atom Count
Formula: | C16H12O5 |
All Atoms: | 30 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.35004 |
Area: | 478.886 |
Solvation: | -4.62211 |
Coulombic: | -47.4325 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.674 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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