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Chemical ID: 5801681
Chemical ID:
5801681
Name [?]:
2-(2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
SMILES [?]:
C1CCC(=O)C(C1)C(C#N)(C#N)C(C#N)C#N
InChi [?]:
InChI=1/C12H10N4O/c13-5-9(6-14)12(7-15,8-16)10-3-1-2-4-11(10)17/h9-10H,1-4H2
InChi Info:
AuxInfo=1/0/N:1,2,7,3,14,16,9,11,13,6,4,8,15,17,10,12,5/E:(5,6)(7,8)(13,14)(15,16)/rA:17cCCCCOCCCCNCNCCNCN/rB:s1;s2;s3;d4;s4;s1s6;s6;s8;t9;s8;t11;s8;s13;t14;s13;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N4O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.75916 |
Area: | 406.557 |
Solvation: | -3.40476 |
Coulombic: | -14.5512 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 1 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.234 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.09 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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