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Chemical ID: 5842012
Chemical ID:
5842012
Name [?]:
5-[(5-chloro-2-thienyl)methylene]-1-(4-fluorophenyl)-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1cc(ccc1N2C(=O)C(=Cc3ccc(s3)Cl)C(=O)NC2=O)F
InChi [?]:
InChI=1/C15H8ClFN2O3S/c16-12-6-5-10(23-12)7-11-13(20)18-15(22)19(14(11)21)9-3-1-8(17)2-4-9/h1-7H,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,13,14,11,3,6,12,10,15,18,8,21,17,23,20,7,19,9,22,16/E:(1,2)(3,4)/rA:23nCCCCCCNCOCCCCCCSClCONCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s10;d18;s18;s7s20;d21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8ClFN2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61165 |
Area: | 499.08 |
Solvation: | -3.86536 |
Coulombic: | -51.8308 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 350.753 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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