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Chemical ID: 6695173
Chemical ID:
6695173
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4cccc(c4)F
InChi [?]:
InChI=1/C17H12FN5OS/c18-10-4-3-5-11(8-10)19-14(24)9-25-17-21-16-15(22-23-17)12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,19,24)(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,21,22,20,6,3,24,15,23,19,5,4,16,7,8,11,25,18,9,10,13,12,17,14/rA:25nCCCCCCCCNNCNNSCCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d8;s10;d11;d7s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12FN5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97678 |
Area: | 544.584 |
Solvation: | -3.63781 |
Coulombic: | -47.2628 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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