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Chemical ID: 5876506
Chemical ID:
5876506
Name [?]:
1-[2-[(3-chlorophenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)-3-phenyl-urea
SMILES [?]:
c1ccc(cc1)NC(=O)N(CCNC(=O)Nc2cccc(c2)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C22H20ClFN4O2/c23-16-5-4-8-19(15-16)26-21(29)25-13-14-28(20-11-9-17(24)10-12-20)22(30)27-18-6-2-1-3-7-18/h1-12,15H,13-14H2,(H,27,30)(H2,25,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,26,28,25,29,12,11,22,21,27,4,17,24,14,8,23,30,13,16,7,10,15,9/E:(2,3)(6,7)(9,10)(11,12)/rA:30nCCCCCCNCONCCNCONCCCCCCClCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s10;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClFN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3183 |
Area: | 664.435 |
Solvation: | -4.29259 |
Coulombic: | -69.8288 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.871 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.11 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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