ChemDB: Chemical Search
Download
Chemical ID: 3887627
Chemical ID:
3887627
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CC(=O)NC5CCCCC5
InChi [?]:
InChI=1/C26H31N3O3S/c1-32-19-13-11-17(12-14-19)25-24-20-9-5-6-10-21(20)33-26(24)29(23(31)15-27-25)16-22(30)28-18-7-3-2-4-8-18/h11-14,18H,2-10,15-16H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,22,21,29,33,23,20,5,7,4,8,11,24,6,28,3,17,18,25,12,16,9,15,10,27,14,26,13,2,19/E:(3,4)(7,8)(11,12)(13,14)/rA:33nCOCCCCCCCNCCONCCCCSCCCCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s12;s14;s9d15;s16;d17;s15s18;s18;s20;s21;s17s22;s14;s24;d25;s25;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8435 |
Area: | 664.365 |
Solvation: | -4.7656 |
Coulombic: | -51.5777 |
Bond Count [?]
All: | 37 |
Single: | 29 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 465.609 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.17 |
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 |
---|