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Chemical ID: 6492636
Chemical ID:
6492636
Name [?]:
1-[4-(4-fluorophenoxy)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILES [?]:
Cn1c(=O)[nH]c(=O)n(c1=O)c2ccc(cc2)Oc3ccc(cc3)F
InChi [?]:
InChI=1/C16H12FN3O4/c1-19-14(21)18-15(22)20(16(19)23)11-4-8-13(9-5-11)24-12-6-2-10(17)3-7-12/h2-9H,1H3,(H,18,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,22,12,16,19,23,13,15,21,11,18,14,3,6,9,24,5,2,8,4,7,10,17/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCNCONCONCOCCCCCCOCCCCCCF/rB:s1;s2;d3;s3;s5;d6;s6;s2s8;d9;s8;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12FN3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.32385 |
Area: | 492.444 |
Solvation: | -3.98725 |
Coulombic: | -69.3561 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.02 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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