ChemDB: Chemical Search
Download
Chemical ID: 4662036
Chemical ID:
4662036
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(ncn4)S)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C17H19N3OS2/c1-4-5-11-10-7-21-17(2,3)6-9(10)12-13-14(23-16(12)20-11)15(22)19-8-18-13/h8H,4-7H2,1-3H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,23,2,3,18,21,12,6,5,4,7,8,9,10,16,19,13,11,17,20,14,15/E:(2,3)/rA:23nCCCCCCCCCCNCNSSCNCCOCCC/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s9;d7s15;d4s16;s6;s18;s19;s5s20;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3OS2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0491 |
Area: | 515.839 |
Solvation: | -2.84683 |
Coulombic: | -26.0063 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 345.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.8 |
LogP (Chemaxon): | 4.05 |
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 |
---|