ChemDB: Chemical Search
Download
Chemical ID: 5629883
Chemical ID:
5629883
Name [?]:
None
SMILES [?]:
c1cc(ccc1CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4)C#N
InChi [?]:
InChI=1/C18H15N3OS2/c19-9-11-5-7-12(8-6-11)10-23-18-20-16(22)15-13-3-1-2-4-14(13)24-17(15)21-18/h5-8H,1-4,10H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:21,20,22,19,2,4,1,5,23,7,3,6,14,15,13,11,17,9,24,10,18,12,8,16/E:(5,6)(7,8)/rA:24nCCCCCCCSCNCOCCCSCNCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d13s16;d9s17;s15;s19;s20;s14s21;s3;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3OS2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0015 |
Area: | 556.359 |
Solvation: | -1.90745 |
Coulombic: | -32.8468 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 353.463 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.34 |
LogP (Chemaxon): | 4.59 |
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 |
---|