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Chemical ID: 7446220
Chemical ID:
7446220
Name [?]:
None
SMILES [?]:
CSc1nnc(s1)N2C3=C(C(=O)CCC3)C4(c5cc(ccc5NC4=O)F)C(=C2N)C#N
InChi [?]:
InChI=1/C20H15FN6O2S2/c1-30-19-26-25-18(31-19)27-13-3-2-4-14(28)15(13)20(11(8-22)16(27)23)10-7-9(21)5-6-12(10)24-17(20)29/h5-7H,2-4,23H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,20,21,18,30,19,17,27,22,9,11,10,28,24,6,3,16,26,31,29,23,5,4,8,12,25,2,7/rA:31cCSCNNCSNCCCOCCCCCCCCCCNCOFCCNCN/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;d11;s11;s13;s9s14;s10;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;s19;s16;s8d27;s28;s27;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15FN6O2S2 |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6832 |
Area: | 599.615 |
Solvation: | -4.30715 |
Coulombic: | -61.4392 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 454.503 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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