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Chemical ID: 4469618
Chemical ID:
4469618
Name [?]:
1-(3,4-dichlorophenyl)-3-[2-(4-pyridyl)ethyl]urea
SMILES [?]:
c1cc(c(cc1NC(=O)NCCc2ccncc2)Cl)Cl
InChi [?]:
InChI=1/C14H13Cl2N3O/c15-12-2-1-11(9-13(12)16)19-14(20)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,12,15,17,11,5,13,6,3,4,8,20,19,16,10,7,9/E:(3,4)(6,7)/rA:20nCCCCCCNCONCCCCCNCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13Cl2N3O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1377 |
Area: | 513.86 |
Solvation: | -2.70881 |
Coulombic: | -39.826 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.178 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.78 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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