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Chemical ID: 6312132
Chemical ID:
6312132
Name [?]:
3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-1-(2-morpholinoethyl)urea
SMILES [?]:
c1cc(ccc1CN(CCN2CCOCC2)C(=O)Nc3ccc(c(c3)Cl)Cl)F
InChi [?]:
InChI=1/C20H22Cl2FN3O2/c21-18-6-5-17(13-19(18)22)24-20(27)26(8-7-25-9-11-28-12-10-25)14-15-1-3-16(23)4-2-15/h1-6,13H,7-12,14H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,21,22,10,9,12,16,13,15,25,7,6,3,20,23,24,17,27,26,28,19,11,8,18,14/E:(1,2)(3,4)(9,10)(11,12)/rA:28nCCCCCCCNCCNCCOCCCONCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22Cl2FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9219 |
Area: | 634.936 |
Solvation: | -4.95154 |
Coulombic: | -48.3214 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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