ChemDB: Chemical Search
Download
Chemical ID: 4647115
Chemical ID:
4647115
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2nc3c4c5c(sc4ncn3n2)CCC5
InChi [?]:
InChI=1/C17H14N4OS/c1-22-11-7-5-10(6-8-11)15-19-16-14-12-3-2-4-13(12)23-17(14)18-9-21(16)20-15/h5-9H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,21,5,7,4,8,18,6,3,13,14,12,9,11,16,17,10,20,19,2,15/E:(5,6)(7,8)/rA:23nCOCCCCCCCNCCCCSCNCNNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d12s15;s16;d17;s11s18;d9s19;s14;s21;s13s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96334 |
Area: | 504.791 |
Solvation: | -2.65644 |
Coulombic: | -25.9814 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 322.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.3 |
LogP (Chemaxon): | 3.8 |
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 |
---|