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Chemical ID: 7261631
Chemical ID:
7261631
Name [?]:
3-(3-pyridyl)-1-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1cc(cc(c1)NC(=O)Nc2cccnc2)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3N3O/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)19-11-5-2-6-17-8-11/h1-8H,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,13,2,6,12,14,4,16,3,5,11,8,17,18,19,20,15,7,10,9/E:(14,15,16)/rA:20nCCCCCCNCONCCCCNCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N3O |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78604 |
Area: | 434.571 |
Solvation: | -3.07823 |
Coulombic: | -57.3437 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.233 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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