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Chemical ID: 6138987
Chemical ID:
6138987
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4c(c5c(s4)CCC5)C#N)CCC3
InChi [?]:
InChI=1/C22H20N4O2S3/c1-2-9-26-21(28)18-13-6-4-8-16(13)31-20(18)25-22(26)29-11-17(27)24-19-14(10-23)12-5-3-7-15(12)30-19/h2H,1,3-9,11H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,30,26,31,24,29,3,27,15,21,8,20,22,9,16,7,19,11,5,13,28,18,12,4,17,6,14,23,10/rA:31nCCCNCOCCCSCNCSCCONCCCCSCCCCNCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d7s10;s11;s4d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s21s25;s20;t27;s9;s29;s8s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4O2S3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7236 |
Area: | 683.889 |
Solvation: | -3.37366 |
Coulombic: | -47.7762 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.13 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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