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Chemical ID: 5976744
Chemical ID:
5976744
Name [?]:
3-(3-cyanophenyl)-1-(4-dimethylamino-3-pyrrolidin-1-ylcarbonyl-phenyl)-urea
SMILES [?]:
CN(C)c1ccc(cc1C(=O)N2CCCC2)NC(=O)Nc3cccc(c3)C#N
InChi [?]:
InChI=1/C21H23N5O2/c1-25(2)19-9-8-17(13-18(19)20(27)26-10-3-4-11-26)24-21(28)23-16-7-5-6-15(12-16)14-22/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,23,24,28)
InChi Info:
AuxInfo=1/1/N:1,3,14,15,23,24,22,6,5,13,16,26,8,27,25,21,7,9,4,10,18,28,20,17,2,12,11,19/E:(1,2)(3,4)(10,11)/rA:28nCNCCCCCCCCONCCCCNCONCCCCCCCN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;s12s15;s7;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N5O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8645 |
Area: | 610.961 |
Solvation: | -4.40957 |
Coulombic: | -59.6215 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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