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Chemical ID: 5806329
Chemical ID:
5806329
Name [?]:
None
SMILES [?]:
CC(C)n1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(c(c4)F)F
InChi [?]:
InChI=1/C20H17F2N5OS/c1-11(2)27-16-6-4-3-5-13(16)18-19(27)24-20(26-25-18)29-10-17(28)23-12-7-8-14(21)15(22)9-12/h3-9,11H,10H2,1-2H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,6,23,24,27,18,2,22,10,25,26,5,19,11,12,14,29,28,21,13,16,15,4,20,17/E:(1,2)/rA:29nCCCNCCCCCCCCNCNNSCCONCCCCCCFF/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F2N5OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7965 |
Area: | 611.031 |
Solvation: | -4.47929 |
Coulombic: | -46.1044 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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