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Chemical ID: 6660139
Chemical ID:
6660139
Name [?]:
3-[3-(2-cyanoethyl)-2-oxo-cyclohexyl]propanenitrile
SMILES [?]:
C1CC(C(=O)C(C1)CCC#N)CCC#N
InChi [?]:
InChI=1/C12H16N2O/c13-8-2-6-10-4-1-5-11(12(10)15)7-3-9-14/h10-11H,1-7H2
InChi Info:
AuxInfo=1/0/N:1,9,13,7,2,8,12,10,14,6,3,4,11,15,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:15cCCCCOCCCCCNCCCN/rB:s1;s2;s3;d4;s4;s1s6;s6;s8;s9;t10;s3;s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.29104 |
Area: | 410.133 |
Solvation: | -2.96229 |
Coulombic: | -11.6664 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 1 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.68 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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