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Chemical ID: 4627854
Chemical ID:
4627854
Name [?]:
2-(2,4-dimethylphenyl)amino-4,6-dimethyl-pyridine-3-carbonitrile
SMILES [?]:
Cc1ccc(c(c1)C)Nc2c(c(cc(n2)C)C)C#N
InChi [?]:
InChI=1/C16H17N3/c1-10-5-6-15(12(3)7-10)19-16-14(9-17)11(2)8-13(4)18-16/h5-8H,1-4H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,17,8,16,3,4,7,13,18,2,12,6,14,11,5,10,19,15,9/rA:19nCCCCCCCCNCCCCCNCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;d10s14;s14;s12;s11;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71237 |
Area: | 454.764 |
Solvation: | -1.65673 |
Coulombic: | -20.6088 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 251.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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