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Chemical ID: 5848410
Chemical ID:
5848410
Name [?]:
N-(4-cyanophenyl)-2-(3,5-dimethylphenoxy)-acetamide
SMILES [?]:
Cc1cc(cc(c1)OCC(=O)Nc2ccc(cc2)C#N)C
InChi [?]:
InChI=1/C17H16N2O2/c1-12-7-13(2)9-16(8-12)21-11-17(20)19-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,15,17,14,18,3,7,5,19,9,2,4,16,13,6,10,20,12,11,8/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:21nCCCCCCCOCCONCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;t19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43091 |
Area: | 509.578 |
Solvation: | -4.30855 |
Coulombic: | -31.6713 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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