ChemDB: Chemical Search
Download
Chemical ID: 5228243
Chemical ID:
5228243
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c-2c(n1C)CCc3c2[nH]c(=N)s3)C
InChi [?]:
InChI=1/C14H17N3O2S/c1-4-19-13(18)12-7(2)10-8(17(12)3)5-6-9-11(10)16-14(15)20-9/h4-6H2,1-3H3,(H2,15,16)
InChi Info:
AuxInfo=1/1/N:1,20,11,2,12,13,7,9,14,8,15,6,4,17,18,16,10,5,3,19/rA:20nCCOCOCCCCNCCCCCNCNSC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s9;s12;s13;s8d14;s15;s16;w17;s14s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5959 |
Area: | 469.236 |
Solvation: | -2.135 |
Coulombic: | -49.596 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.55 |
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 |
---|