ChemDB: Chemical Search
Download
Chemical ID: 4805988
Chemical ID:
4805988
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c(c[nH]2)C=NNc3c4c5c(sc4ncn3)CCCC5
InChi [?]:
InChI=1/C20H19N5OS/c1-26-13-6-7-16-15(8-13)12(9-21-16)10-24-25-19-18-14-4-2-3-5-17(14)27-20(18)23-11-22-19/h6-11,21H,2-5H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,4,5,8,10,12,22,9,3,17,7,6,18,16,15,20,11,23,21,13,14,2,19/rA:27nCOCCCCCCCCNCNNCCCCSCNCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;w12;s13;s14;s15;s16;d17;s18;d16s19;s20;d21;d15s22;s18;s24;s25;s17s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0006 |
Area: | 556.752 |
Solvation: | -3.91821 |
Coulombic: | -38.0692 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.82 |
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 |
---|