Chemical ID: 7446220

CSc1nnc(s1)N2C3=C(C(=O)CCC3)C4(c5cc(ccc5NC4=O)F)C(=C2N)C#N
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

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Descriptor Annotations

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