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Chemical ID: 4729810
Chemical ID:
4729810
Name [?]:
2-(2,4-dichlorophenoxy)benzonitrile
SMILES [?]:
c1ccc(c(c1)C#N)Oc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C13H7Cl2NO/c14-10-5-6-13(11(15)7-10)17-12-4-2-1-3-9(12)8-16/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,11,14,7,5,13,15,4,10,17,16,8,9/rA:17nCCCCCCCNOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;s10;d11;s12;d13;d10s14;s15;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7Cl2NO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68564 |
Area: | 431.727 |
Solvation: | -2.10753 |
Coulombic: | -13.4481 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 264.106 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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