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Chemical ID: 4534397
Chemical ID:
4534397
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc2c(c1)OCC(O2)CNC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N2O3/c18-17(19,20)11-4-3-5-12(8-11)22-16(23)21-9-13-10-24-14-6-1-2-7-15(14)25-13/h1-8,13H,9-10H2,(H2,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,6,3,21,11,8,20,16,9,5,4,13,22,23,24,25,12,15,14,7,10/E:(18,19,20)/rA:25cCCCCCCOCCOCNCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.06861 |
Area: | 527.057 |
Solvation: | -4.10781 |
Coulombic: | -70.8808 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.308 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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