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Chemical ID: 7446617
Chemical ID:
7446617
Name [?]:
5-[1-[(4-fluorophenyl)methylamino]ethylidene]-2,6-dihydroxy-pyrimidin-4-one
SMILES [?]:
CC(=C1C(=NC(=NC1=O)O)O)NCc2ccc(cc2)F
InChi [?]:
InChI=1/C13H12FN3O3/c1-7(10-11(18)16-13(20)17-12(10)19)15-6-8-2-4-9(14)5-3-8/h2-5,15H,6H2,1H3,(H2,16,17,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,15,19,16,18,13,2,14,17,3,4,8,6,20,12,5,7,11,9,10/E:(2,3)(4,5)(11,12)(16,17)(18,19)/rA:20nCCCCNCNCOOONCCCCCCCF/rB:s1;w2;s3;d4;s5;d6;s3s7;d8;s6;s4;s2;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12FN3O3 |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.64946 |
Area: | 450.411 |
Solvation: | -3.61082 |
Coulombic: | -71.4553 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.251 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.1 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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