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Chemical ID: 5927129
Chemical ID:
5927129
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)nc(nn3)SCCCC(=O)NCCN5CCCCC5
InChi [?]:
InChI=1/C27H31FN6OS/c28-21-12-10-20(11-13-21)19-34-23-8-3-2-7-22(23)25-26(34)30-27(32-31-25)36-18-6-9-24(35)29-14-17-33-15-4-1-5-16-33/h2-3,7-8,10-13H,1,4-6,9,14-19H2,(H,29,35)
InChi Info:
AuxInfo=1/1/N:34,1,2,33,35,24,6,3,25,12,16,13,15,29,32,36,30,23,10,11,14,5,4,26,7,8,19,17,28,18,21,20,31,9,27,22/E:(4,5)(10,11)(12,13)(15,16)/rA:36nCCCCCCCCNCCCCCCCFNCNNSCCCCONCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d8;s18;d19;d7s20;s19;s22;s23;s24;s25;d26;s26;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN6OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1498 |
Area: | 780.097 |
Solvation: | -4.35263 |
Coulombic: | -49.477 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 506.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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