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Chemical ID: 7441492
Chemical ID:
7441492
Name [?]:
2,6-dihydroxy-5-[1-[3-(trifluoromethyl)phenyl]aminoethylidene]pyrimidin-4-one
SMILES [?]:
CC(=C1C(=NC(=NC1=O)O)O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3N3O3/c1-6(9-10(20)18-12(22)19-11(9)21)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,17H,1H3,(H2,18,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,18,2,17,13,3,4,8,6,19,20,21,22,12,5,7,11,9,10/E:(10,11)(14,15,16)(18,19)(20,21)/rA:22nCCCCNCNCOOONCCCCCCCFFF/rB:s1;w2;s3;d4;s5;d6;s3s7;d8;s6;s4;s2;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94705 |
Area: | 455.273 |
Solvation: | -3.43478 |
Coulombic: | -84.7354 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.232 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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