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Chemical ID: 7299470
Chemical ID:
7299470
Name [?]:
[4-(4-cyanophenyl)phenyl] 2-(2-cyanophenoxy)acetate
SMILES [?]:
c1ccc(c(c1)C#N)OCC(=O)Oc2ccc(cc2)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C22H14N2O3/c23-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)27-22(25)15-26-21-4-2-1-3-19(21)14-24/h1-12H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,24,21,25,16,18,15,19,26,7,10,23,20,17,5,14,4,11,27,8,12,9,13/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCNOCCOOCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;s23;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14N2O3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4785 |
Area: | 612.458 |
Solvation: | -4.83295 |
Coulombic: | -35.2275 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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