ChemDB: Chemical Search
Download
Chemical ID: 5293439
Chemical ID:
5293439
Name [?]:
None
SMILES [?]:
CCN(CCO)c1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCC4)ncn1
InChi [?]:
InChI=1/C20H25N5O2S/c1-2-24(6-9-26)19-17-16(21-12-22-19)15-13-4-3-5-14(13)18(23-20(15)28-17)25-7-10-27-11-8-25/h12,26H,2-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,4,18,22,5,19,21,27,11,12,10,9,8,13,7,15,26,28,14,3,17,6,20,16/E:(7,8)(10,11)/rA:28nCCNCCOCCCCCCCNCSNCCOCCCCCNCN/rB:s1;s2;s3;s4;s5;s3;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s20;s17s21;s12;s23;s11s24;s9;d26;d7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.55114 |
Area: | 584.604 |
Solvation: | -5.06396 |
Coulombic: | -53.794 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.64 |
LogP (Chemaxon): | 4.16 |
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 |
---|