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Chemical ID: 6518601
Chemical ID:
6518601
Name [?]:
N-[(5-bromo-2-pyridyl)thiocarbamoyl]-5-(3-chloro-4-methyl-phenyl)-furan-2-carboxamide
SMILES [?]:
Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cn3)Br
InChi [?]:
InChI=1/C18H13BrClN3O2S/c1-10-2-3-11(8-13(10)20)14-5-6-15(25-14)17(24)23-18(26)22-16-7-4-12(19)9-21-16/h2-9H,1H3,(H2,21,22,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,10,11,21,6,24,2,5,23,7,9,12,20,14,17,26,8,25,19,16,15,13,18/rA:26nCCCCCCCClCCCCOCONCSNCCCCCNBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;d14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrClN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.068 |
Area: | 605.232 |
Solvation: | -3.06276 |
Coulombic: | -48.1979 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.738 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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