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Chemical ID: 4702631
Chemical ID:
4702631
Name [?]:
1-[2-(1H-imidazol-4-yl)ethyl]-2,3-dimethyl-pyridin-4-one
SMILES [?]:
Cc1c(n(ccc1=O)CCc2c[nH]cn2)C
InChi [?]:
InChI=1/C12H15N3O/c1-9-10(2)15(6-4-12(9)16)5-3-11-7-13-8-14-11/h4,6-8H,3,5H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,16,10,6,9,5,12,14,2,3,11,7,13,15,4,8/rA:16nCCCNCCCOCCCCNCNC/rB:s1;d2;s3;s4;d5;s2s6;d7;s4;s9;s10;d11;s12;s13;s11d14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30809 |
Area: | 399.755 |
Solvation: | -2.68579 |
Coulombic: | -28.0143 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 217.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.25 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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