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Chemical ID: 5876861
Chemical ID:
5876861
Name [?]:
1-(4-fluorophenyl)-1-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-3-(o-tolyl)urea
SMILES [?]:
Cc1ccccc1NC(=O)N(CCNC(=O)Nc2ccccc2F)c3ccc(cc3)F
InChi [?]:
InChI=1/C23H22F2N4O2/c1-16-6-2-4-8-20(16)28-23(31)29(18-12-10-17(24)11-13-18)15-14-26-22(30)27-21-9-5-3-7-19(21)25/h2-13H,14-15H2,1H3,(H,28,31)(H2,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,4,21,5,20,3,22,6,19,27,29,26,30,13,12,2,28,25,23,7,18,15,9,31,24,14,17,8,11,16,10/E:(10,11)(12,13)/rA:31nCCCCCCCNCONCCNCONCCCCCCFCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22F2N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4673 |
Area: | 645.487 |
Solvation: | -4.66985 |
Coulombic: | -73.7849 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.443 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.89 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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