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Chemical ID: 6712110
Chemical ID:
6712110
Name [?]:
N-(3-cyano-4,6-dimethyl-1H-pyridin-2-yl)-N-phenyl-acetamide
SMILES [?]:
Cc1cc([nH+]c(c1C#N)N(c2ccccc2)C(=O)C)C
InChi [?]:
InChI=1/C16H15N3O/c1-11-9-12(2)18-16(15(11)10-17)19(13(3)20)14-7-5-4-6-8-14/h4-9H,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,19,14,13,15,12,16,3,8,2,4,17,11,7,6,9,5,10,18/E:(5,6)(7,8)/rA:20nCCCCN+CCCNNCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s13;d14;d11s15;s10;d17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N3O+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8767 |
Area: | 452.772 |
Solvation: | -34.196 |
Coulombic: | -8.19587 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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