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Chemical ID: 5902430
Chemical ID:
5902430
Name [?]:
3-(3,4-dichlorophenyl)-1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-urea
SMILES [?]:
CCCCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H28Cl2N4O2/c1-2-3-4-5-22(30)29-14-12-28(13-15-29)19-9-6-17(7-10-19)26-23(31)27-18-8-11-20(24)21(25)16-18/h6-11,16H,2-5,12-15H2,1H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,16,18,25,15,19,26,10,12,9,13,29,17,24,14,27,28,6,21,31,30,20,23,11,8,7,22/E:(6,7)(9,10)(12,13)(14,15)/rA:31nCCCCCCONCCNCCCCCCCCNCONCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28Cl2N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1862 |
Area: | 721.948 |
Solvation: | -3.86246 |
Coulombic: | -57.2372 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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