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Chemical ID: 5876508
Chemical ID:
5876508
Name [?]:
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)carbamoyl-(4-fluorophenyl)-amino]ethyl]urea
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)NCCN(c2ccc(cc2)F)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H19Cl2FN4O2/c23-15-4-8-18(9-5-15)28-22(31)29(20-10-6-17(25)7-11-20)13-12-26-21(30)27-19-3-1-2-16(24)14-19/h1-11,14H,12-13H2,(H,28,31)(H2,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,6,2,27,29,17,19,26,30,16,20,12,13,4,28,5,18,25,3,15,9,22,31,7,21,11,8,24,14,10,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCCClNCONCCNCCCCCCFCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s14;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19Cl2FN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2805 |
Area: | 701.895 |
Solvation: | -4.26689 |
Coulombic: | -69.7347 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.316 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.74 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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