ChemDB: Chemical Search
Download
Chemical ID: 4621694
Chemical ID:
4621694
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCC)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C21H25N3O2S2/c1-4-11-23-12-10-16-17(13-23)28-19-18(16)20(25)24(21(22-19)27-5-2)14-6-8-15(26-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,27,2,18,21,25,22,24,6,3,5,28,20,23,7,8,11,10,12,15,16,4,14,13,26,17,9/E:(6,7)(8,9)/rA:28cCCCNCCCCSCCCONCNSCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s15;s17;s18;s14;s20;d21;s22;d23;d20s24;s23;s26;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3157 |
Area: | 623.311 |
Solvation: | -3.26711 |
Coulombic: | -36.4106 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.574 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.7 |
LogP (Chemaxon): | 4.34 |
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 |
---|