ChemDB: Chemical Search
Download
Chemical ID: 6822110
Chemical ID:
6822110
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C27H26N2O5S/c1-3-5-8-14-33-20-12-11-17(16-21(20)32-4-2)23-22-24(30)18-9-6-7-10-19(18)34-25(22)26(31)29(23)27-28-13-15-35-27/h6-7,9-13,15-16,23H,3-5,8,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,22,23,4,21,24,9,8,33,5,34,11,10,20,25,7,12,17,16,18,27,28,31,32,30,19,29,13,6,26,35/rA:35cCCCCCOCCCCCCOCCCCCOCCCCCCOCCONCNCCS/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d17s26;s27;d28;s16s28;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5S |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5639 |
Area: | 730.95 |
Solvation: | -6.70986 |
Coulombic: | -55.0794 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 5.04 |
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 |
---|