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Chemical ID: 4763982
Chemical ID:
4763982
Name [?]:
1-cyclohexyl-2,4-dioxo-pyrimidine-5-carbonitrile
SMILES [?]:
c1c(c(=O)[nH]c(=O)n1C2CCCCC2)C#N
InChi [?]:
InChI=1/C11H13N3O2/c12-6-8-7-14(11(16)13-10(8)15)9-4-2-1-3-5-9/h7,9H,1-5H2,(H,13,15,16)
InChi Info:
AuxInfo=1/1/N:12,11,13,10,14,15,1,2,9,3,6,16,5,8,4,7/E:(2,3)(4,5)/rA:16nCCCONCONCCCCCCCN/rB:d1;s2;d3;s3;s5;d6;s1s6;s8;s9;s10;s11;s12;s9s13;s2;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24323 |
Area: | 388.178 |
Solvation: | -2.46122 |
Coulombic: | -41.2956 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 219.24 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.74 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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