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Chemical ID: 6313278
Chemical ID:
6313278
Name [?]:
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholinopropyl)urea
SMILES [?]:
c1cc(cc(c1)F)CN(CCCN2CCOCC2)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C21H25ClFN3O2/c22-18-5-2-7-20(15-18)24-21(27)26(16-17-4-1-6-19(23)14-17)9-3-8-25-10-12-28-13-11-25/h1-2,4-7,14-15H,3,8-13,16H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,24,11,2,25,6,23,12,10,14,18,15,17,4,27,8,3,26,5,22,19,28,7,21,13,9,20,16/E:(10,11)(12,13)/rA:28nCCCCCCFCNCCCNCCOCCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClFN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0889 |
Area: | 634.524 |
Solvation: | -4.77419 |
Coulombic: | -48.4475 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.893 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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