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Chemical ID: 5927101
Chemical ID:
5927101
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCNC(=O)CSc2nc3c(c4ccccc4n3Cc5ccc(cc5)F)nn2
InChi [?]:
InChI=1/C26H22FN5OS/c27-20-12-10-19(11-13-20)16-32-22-9-5-4-8-21(22)24-25(32)29-26(31-30-24)34-17-23(33)28-15-14-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,21,3,5,19,22,27,31,28,30,7,8,25,12,4,26,29,18,23,10,17,16,14,32,9,15,33,34,24,11,13/E:(2,3)(6,7)(10,11)(12,13)/rA:34nCCCCCCCCNCOCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;s29;d17;d14s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22FN5OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.777 |
Area: | 716.759 |
Solvation: | -4.14197 |
Coulombic: | -45.9208 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 471.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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