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Chemical ID: 6167099
Chemical ID:
6167099
Name [?]:
5-[[5-(3-acetylphenyl)-2-furyl]methylene]-6-hydroxy-4-methyl-2-oxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N=C(C1=Cc2ccc(o2)c3cccc(c3)C(=O)C)O)C#N
InChi [?]:
InChI=1/C20H14N2O4/c1-11-16(19(24)22-20(25)17(11)10-21)9-15-6-7-18(26-15)14-5-3-4-13(8-14)12(2)23/h3-9H,1-2H3,(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,17,18,16,11,12,20,9,25,2,21,19,15,10,8,3,13,7,4,26,6,22,24,5,14/rA:26nCCCCONCCCCCCCOCCCCCCCOCOCN/rB:s1;d2;s3;d4;s4;d6;s2s7;w8;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s7;s3;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08764 |
Area: | 556.469 |
Solvation: | -4.82409 |
Coulombic: | -50.0744 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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