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Chemical ID: 3938141
Chemical ID:
3938141
Name [?]:
1-(2-chlorophenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-7-yl]-urea
SMILES [?]:
c1ccc(c(c1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccc(cc4)F)Cl
InChi [?]:
InChI=1/C22H25ClFN3O/c23-20-6-1-2-7-21(20)26-22(28)25-17-12-18-4-3-5-19(13-17)27(18)14-15-8-10-16(24)11-9-15/h1-2,6-11,17-19H,3-5,12-14H2,(H2,25,26,28)
InChi Info:
AuxInfo=1/1/N:2,1,15,14,16,3,6,22,26,23,25,12,18,20,21,24,11,13,17,4,5,8,28,27,10,7,19,9/E:(4,5)(8,9)(10,11)(12,13)(18,19)/rA:28cCCCCCCNCONCCCCCCCCNCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s11s17;s13s17;s19;s20;s21;d22;s23;d24;d21s25;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClFN3O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1666 |
Area: | 601.997 |
Solvation: | -2.88334 |
Coulombic: | -45.9437 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 401.905 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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