ChemDB: Chemical Search
Download
Chemical ID: 6822219
Chemical ID:
6822219
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)OC
InChi [?]:
InChI=1/C21H15N3O4S/c1-11-22-23-21(29-11)24-17(12-6-5-7-13(10-12)27-2)16-18(25)14-8-3-4-9-15(14)28-19(16)20(24)26/h3-10,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,14,15,24,23,25,13,16,27,2,22,26,12,17,9,8,10,19,20,5,3,4,7,11,21,28,18,6/rA:29cCCNNCSNCCCOCCCCCCOCCOCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O4S |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.78623 |
Area: | 585.014 |
Solvation: | -4.83912 |
Coulombic: | -45.8526 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 405.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.41 |
LogP (Chemaxon): | 2.29 |
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 |
---|