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Chemical ID: 4781726
Chemical ID:
4781726
Name [?]:
None
SMILES [?]:
Cc1c(c(on1)C)C(=O)n2cc3c(n2)-c4cc(ccc4SC3)F
InChi [?]:
InChI=1/C16H12FN3O2S/c1-8-14(9(2)22-19-8)16(21)20-6-10-7-23-13-4-3-11(17)5-12(13)15(10)18-20/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,18,19,16,11,22,2,4,12,17,15,20,3,13,8,23,14,6,10,9,5,21/rA:23nCCCCONCCONCCCNCCCCCCSCF/rB:s1;s2;d3;s4;d2s5;s4;s3;d8;s8;s10;d11;s12;s10d13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12FN3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7057 |
Area: | 497.042 |
Solvation: | -3.72036 |
Coulombic: | -21.9805 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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