ChemDB: Chemical Search
Download
Chemical ID: 6189708
Chemical ID:
6189708
Name [?]:
None
SMILES [?]:
CCN1c2cccc3c2c(ccc3NC(=O)CCSc4ccccc4)C1=O
InChi [?]:
InChI=1/C22H20N2O2S/c1-2-24-19-10-6-9-16-18(12-11-17(21(16)19)22(24)26)23-20(25)13-14-27-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,6,21,25,7,5,11,12,17,18,20,8,10,13,4,15,9,26,14,3,16,27,19/E:(4,5)(7,8)/rA:27nCCNCCCCCCCCCCNCOCCSCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s8d12;s13;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s3s10;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8758 |
Area: | 595.403 |
Solvation: | -3.00927 |
Coulombic: | -39.2989 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.98 |
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 |
---|