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Chemical ID: 5522671
Chemical ID:
5522671
Name [?]:
5-chloro-2-(p-tolylmethoxy)benzonitrile
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2C#N)Cl
InChi [?]:
InChI=1/C15H12ClNO/c1-11-2-4-12(5-3-11)10-18-15-7-6-14(16)8-13(15)9-17/h2-8H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,12,11,14,16,8,2,5,15,13,10,18,17,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOCCCCCCCNCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;t16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87134 |
Area: | 467.519 |
Solvation: | -2.81663 |
Coulombic: | -12.9138 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.715 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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