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Chemical ID: 5786070
Chemical ID:
5786070
Name [?]:
4-(methoxymethyl)-6-methyl-2-oxo-1-phenacyl-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc(c(c(=O)n1CC(=O)c2ccccc2)C#N)COC
InChi [?]:
InChI=1/C17H16N2O3/c1-12-8-14(11-22-2)15(9-18)17(21)19(12)10-16(20)13-6-4-3-5-7-13/h3-8H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,15,14,16,13,17,3,18,9,20,2,12,4,5,10,6,19,8,11,7,21/E:(4,5)(6,7)/rA:22nCCCCCCONCCOCCCCCCCNCOC/rB:s1;d2;s3;d4;s5;d6;s2s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;t18;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22467 |
Area: | 495.982 |
Solvation: | -5.17488 |
Coulombic: | -35.1079 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.86 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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