ChemDB: Chemical Search
Download
Chemical ID: 5270783
Chemical ID:
5270783
Name [?]:
None
SMILES [?]:
CCCCN(CC)c1c2c(c3c4c(c(nc3s2)CCC)CCC4)ncn1
InChi [?]:
InChI=1/C21H28N4S/c1-4-7-12-25(6-3)20-19-18(22-13-23-20)17-15-11-8-10-14(15)16(9-5-2)24-21(17)26-19/h13H,4-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,7,2,19,6,3,22,18,21,23,4,25,13,12,14,11,10,9,8,16,24,26,15,5,17/rA:26nCCCCNCCCCCCCCCNCSCCCCCCNCN/rB:s1;s2;s3;s4;s5;s6;s5;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s14;s18;s19;s13;s21;s12s22;s10;d24;d8s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2576 |
Area: | 595.438 |
Solvation: | -1.62836 |
Coulombic: | -24.7391 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.3 |
LogP (Chemaxon): | 6.39 |
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 |
---|