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Chemical ID: 5179330
Chemical ID:
5179330
Name [?]:
2-[10-(2-cyanophenoxy)decoxy]benzonitrile
SMILES [?]:
c1ccc(c(c1)C#N)OCCCCCCCCCCOc2ccccc2C#N
InChi [?]:
InChI=1/C24H28N2O2/c25-19-21-13-7-9-15-23(21)27-17-11-5-3-1-2-4-6-12-18-28-24-16-10-8-14-22(24)20-26/h7-10,13-16H,1-6,11-12,17-18H2
InChi Info:
AuxInfo=1/0/N:14,15,13,16,12,17,1,24,2,23,11,18,6,25,3,22,10,19,7,27,5,26,4,21,8,28,9,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:28nCCCCCCCNOCCCCCCCCCCOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3385 |
Area: | 710.165 |
Solvation: | -4.41566 |
Coulombic: | -25.681 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 6 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 376.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.82 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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