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Chemical ID: 5678729
Chemical ID:
5678729
Name [?]:
None
SMILES [?]:
c1ccc2cc(ccc2c1)NC(=O)CSc3[nH]c(=O)c4c5c(sc4n3)CCCC5
InChi [?]:
InChI=1/C22H19N3O2S2/c26-18(23-15-10-9-13-5-1-2-6-14(13)11-15)12-28-22-24-20(27)19-16-7-3-4-8-17(16)29-21(19)25-22/h1-2,5-6,9-11H,3-4,7-8,12H2,(H,23,26)(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,10,3,29,26,8,7,5,14,9,4,6,21,22,12,20,18,24,16,11,17,25,13,19,15,23/rA:29nCCCCCCCCCCNCOCSCNCOCCCSCNCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s12;s14;s15;s16;s17;d18;s18;s20;d21;s22;d20s23;d16s24;s22;s26;s27;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4744 |
Area: | 625.325 |
Solvation: | -3.15867 |
Coulombic: | -48.8283 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 421.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.91 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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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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