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Chemical ID: 4836022
Chemical ID:
4836022
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)Nc5ccc(cc5)F)CCCC4
InChi [?]:
InChI=1/C25H22FN3O3S2/c1-32-18-12-10-17(11-13-18)29-24(31)22-19-4-2-3-5-20(19)34-23(22)28-25(29)33-14-21(30)27-16-8-6-15(26)7-9-16/h6-13H,2-5,14H2,1H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,31,26,28,25,29,5,7,4,8,20,27,24,6,3,13,14,21,12,16,10,18,30,23,17,9,22,11,2,19,15/E:(6,7)(8,9)(10,11)(12,13)/rA:34nCOCCCCCCNCOCCCSCNCSCCONCCCCCCFCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d12s15;s16;s9d17;s18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s14;s31;s32;s13s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22FN3O3S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1766 |
Area: | 699.338 |
Solvation: | -5.30685 |
Coulombic: | -54.3261 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 5.41 |
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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