ChemDB: Chemical Search
Download
Chemical ID: 4547294
Chemical ID:
4547294
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccc(cc4)C)O)C1
InChi [?]:
InChI=1/C22H28N2OS/c1-5-22(3,4)15-10-11-16-17(12-15)26-21-18(16)20(25)23-19(24-21)14-8-6-13(2)7-9-14/h6-9,15,19,24H,5,10-12H2,1-4H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,4,5,2,20,22,19,23,7,8,26,21,18,6,9,10,13,16,14,12,3,15,17,25,11/E:(3,4)(6,7)(8,9)/rA:26cCCCCCCCCCCSCCCNCNCCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s15;s12s16;s16;s18;d19;s20;d21;d18s22;s21;s14;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.704 |
Area: | 573.644 |
Solvation: | -1.63713 |
Coulombic: | -38.9295 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.537 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.92 |
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 |
---|