ChemDB: Chemical Search
Download
Chemical ID: 4610261
Chemical ID:
4610261
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=C)C)CN(CC4)C
InChi [?]:
InChI=1/C21H23N3OS2/c1-13(2)12-26-21-22-19-18(16-9-10-23(4)11-17(16)27-19)20(25)24(21)15-7-5-14(3)6-8-15/h5-8H,1,9-12H2,2-4H3
InChi Info:
AuxInfo=1/0/N:21,22,1,27,3,7,4,6,26,25,23,19,20,2,5,12,13,11,15,9,17,16,24,8,10,18,14/E:(5,6)(7,8)/rA:27cCCCCCCCNCOCCCSCNCSCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d11s14;s15;s8d16;s17;s18;s19;d20;s20;s13;s23;s24;s12s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9744 |
Area: | 601.546 |
Solvation: | -2.06429 |
Coulombic: | -30.7209 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 397.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.28 |
LogP (Chemaxon): | 4.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|