ChemDB: Chemical Search
Download
Chemical ID: 4866085
Chemical ID:
4866085
Name [?]:
None
SMILES [?]:
CC(C(=O)O)Sc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H24N4O4S2/c1-11(20(26)27)30-19-16-15(22-10-23-19)14-12-8-21(2,3)29-9-13(12)17(24-18(14)31-16)25-4-6-28-7-5-25/h10-11H,4-9H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,18,22,19,21,26,23,30,2,11,12,10,9,8,13,15,7,3,25,29,31,14,17,4,5,20,24,6,16/E:(2,3)(4,5)(6,7)(26,27)/rA:31cCCCOOSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s20;s17s21;s12;s23;s24;s11s25;s25;s25;s9;d29;d7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7243 |
Area: | 638.261 |
Solvation: | -5.23218 |
Coulombic: | -65.8539 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 460.572 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.64 |
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 |
---|