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Chemical ID: 4784873
Chemical ID:
4784873
Name [?]:
1-(4-fluorophenyl)-3-(2-sulfanylpyrimidin-4-yl)-pyridazin-4-one
SMILES [?]:
c1cc(ccc1n2ccc(=O)c(n2)c3ccnc(n3)S)F
InChi [?]:
InChI=1/C14H9FN4OS/c15-9-1-3-10(4-2-9)19-8-6-12(20)13(18-19)11-5-7-16-14(21)17-11/h1-8H,(H,16,17,21)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,15,9,16,8,3,6,14,10,12,18,21,17,19,13,7,11,20/E:(1,2)(3,4)/rA:21nCCCCCCNCCCOCNCCCNCNSF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;s7d12;s12;s14;d15;s16;d17;d14s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9FN4OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50059 |
Area: | 469.586 |
Solvation: | -4.23905 |
Coulombic: | -29.1304 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 300.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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