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Chemical ID: 6720656
Chemical ID:
6720656
Name [?]:
2,6-bis(1H-pyridin-3-ylmethylene)cyclohexan-1-one
SMILES [?]:
c1cc(c[nH+]c1)C=C2CCCC(=Cc3ccc[nH+]c3)C2=O
InChi [?]:
InChI=1/C18H16N2O/c21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15/h2-5,8-13H,1,6-7H2/p+2
InChi Info:
AuxInfo=1/1/N:10,1,16,2,15,9,11,6,17,7,13,4,19,3,14,8,12,20,5,18,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:21nCCCCN+CCCCCCCCCCCCN+CCO/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;s10;s11;w12;s13;s14;d15;s16;d17;d14s18;s8s12;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -72.4335 |
Area: | 466.879 |
Solvation: | -84.1054 |
Coulombic: | 25.8319 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 278.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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