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Chemical ID: 5807254
Chemical ID:
5807254
Name [?]:
None
SMILES [?]:
CC(C)n1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4cccc(c4)F
InChi [?]:
InChI=1/C20H18FN5OS/c1-12(2)26-16-9-4-3-8-15(16)18-19(26)23-20(25-24-18)28-11-17(27)22-14-7-5-6-13(21)10-14/h3-10,12H,11H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,3,8,7,24,25,23,9,6,27,18,2,26,22,10,5,19,11,12,14,28,21,13,16,15,4,20,17/E:(1,2)/rA:28nCCCNCCCCCCCCNCNNSCCONCCCCCCF/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18FN5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4816 |
Area: | 604.15 |
Solvation: | -3.62214 |
Coulombic: | -43.0308 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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