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Chemical ID: 4749391
Chemical ID:
4749391
Name [?]:
3-(3-chloro-2-thienyl)-1-[4-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1cc(ccc1C(F)(F)F)NC(=O)Nc2c(ccs2)Cl
InChi [?]:
InChI=1/C12H8ClF3N2OS/c13-9-5-6-20-10(9)18-11(19)17-8-3-1-7(2-4-8)12(14,15)16/h1-6H,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,17,18,6,3,16,15,12,7,20,8,9,10,11,14,13,19/E:(1,2)(3,4)(14,15,16)/rA:20nCCCCCCCFFFNCONCCCCSCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s3;s11;d12;s12;s14;d15;s16;d17;s15s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8ClF3N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97534 |
Area: | 466.247 |
Solvation: | -2.68083 |
Coulombic: | -53.7797 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.719 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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