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Chemical ID: 3958114
Chemical ID:
3958114
Name [?]:
N-(2-bromophenyl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanyl-acetamide
SMILES [?]:
c1ccc(c(c1)NC(=O)CSc2nccc(n2)c3ccc(cc3)F)Br
InChi [?]:
InChI=1/C18H13BrFN3OS/c19-14-3-1-2-4-16(14)22-17(24)11-25-18-21-10-9-15(23-18)12-5-7-13(20)8-6-12/h1-10H,11H2,(H,22,24)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,19,23,20,22,15,14,10,18,21,4,16,5,8,12,25,24,13,7,17,9,11/E:(5,6)(7,8)/rA:25nCCCCCCNCOCSCNCCCNCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;d19;s20;d21;d18s22;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrFN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5733 |
Area: | 573.974 |
Solvation: | -3.77608 |
Coulombic: | -36.9198 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.284 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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