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Chemical ID: 4101648
Chemical ID:
4101648
Name [?]:
1-(2-chlorophenyl)-3-(3,4-dichlorophenyl)-urea
SMILES [?]:
c1ccc(c(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
InChi [?]:
InChI=1/C13H9Cl3N2O/c14-9-6-5-8(7-11(9)16)17-13(19)18-12-4-2-1-3-10(12)15/h1-7H,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,12,13,16,11,14,4,15,5,8,18,19,17,10,7,9/rA:19nCCCCCCNCONCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9Cl3N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5336 |
Area: | 484.968 |
Solvation: | -1.59063 |
Coulombic: | -36.9419 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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