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Chemical ID: 7066347
Chemical ID:
7066347
Name [?]:
N-(5-chloro-2-pyridyl)-3,6,6-trimethyl-4-oxo-5,7-dihydrobenzofuran-2-carboxamide
SMILES [?]:
Cc1c2c(oc1C(=O)Nc3ccc(cn3)Cl)CC(CC2=O)(C)C
InChi [?]:
InChI=1/C17H17ClN2O3/c1-9-14-11(21)6-17(2,3)7-12(14)23-15(9)16(22)20-13-5-4-10(18)8-19-13/h4-5,8H,6-7H2,1-3H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,22,23,12,11,19,17,14,2,13,20,4,10,3,6,7,18,16,15,9,21,8,5/E:(2,3)/rA:23nCCCCOCCONCCCCCNClCCCCOCC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;s18;s3s19;d20;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClN2O3 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36743 |
Area: | 517.678 |
Solvation: | -3.57453 |
Coulombic: | -41.5489 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.781 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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